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Hexadecane

PubChem CID: 11006

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Compound Synonyms HEXADECANE, n-Hexadecane, 544-76-3, Cetane, n-Cetane, Hexadekan, Cetan, Zetan, CCRIS 5833, HSDB 6854, F8Z00SHP6Q, NSC 7334, EINECS 208-878-9, MFCD00008998, BRN 1736592, AI3-06522, UNII-F8Z00SHP6Q, DTXSID0027195, CHEBI:45296, HEXADECANE, N-, NSC-7334, PARAFOL 16-97, DTXCID607195, Hexadecane-1-D 98 atom % d, EC 208-878-9, 4-01-00-00537 (Beilstein Handbook Reference), hexadecan, Pentadecane, methyl-, Hexadecane, analytical standard, CH3-(CH2)14-CH3, CH3-[CH2]14-CH3, CNS, Hexadecane, Cetane, NSC 7334, S 6 (alkane), n-Cetane, n-Hexadecane, Hexadecane solution, n-Hexadecane 10 microg/mL in Acetone, Hexadecane, >=99%, HEXADECANE [HSDB], Hexadecane, p.a., 99%, UNII: F8Z00SHP6Q, Hexadecane_RamanathanGurudeeban, CHEMBL134994, QSPL 025, QSPL 078, QSPL 116, Hexadecane, anhydrous, >=99%, MSK3511, NSC7334, Hexadecane, ReagentPlus(R), 99%, Tox21_300485, LMFA11000577, STL453674, AKOS025212855, 1ST3511, Hexadecane, purum, >=98.0% (GC), HY-W099580, NCGC00164132-01, NCGC00164132-02, NCGC00254306-01, AS-56424, CAS-544-76-3, SY010655, DB-052582, Hexadecane, Vetec(TM) reagent grade, 98%, CS-0152222, H0066, NS00009955, S0288, D97389, A830206, Q150843, 5166841B-BF92-4A7D-8CEF-0B01B374ED0E, 208-878-9, InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Hydrocarbons
Deep Smiles CCCCCCCCCCCCCCCC
Heavy Atom Count 16.0
Classyfire Class Saturated hydrocarbons
Description Isolated from oil of Piper longum (long pepper) Hexadecane (also called cetane) is an alkane hydrocarbon with the chemical formula C16H34. Hexadecane consists of a chain of 16 carbon atoms, with three hydrogen atoms bonded to the two end carbon atoms, and two hydrogens bonded to each of the 14 other carbon atoms. It has 10,359 constitutional isomers. Hexadecane is found in many foods, some of which are watermelon, green bell pepper, red bell pepper, and black walnut.
Classyfire Subclass Alkanes
Isotope Atom Count 0.0
Molecular Complexity 92.6
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P04150, P11473, Q16236, P19838
Iupac Name hexadecane
Prediction Hob 1.0
Class Saturated hydrocarbons
Veber Rule False
Classyfire Superclass Hydrocarbons
Xlogp 8.3
Superclass Hydrocarbons
Subclass Alkanes
Gsk 4 400 Rule False
Molecular Formula C16H34
Prediction Swissadme 0.0
Inchi Key DCAYPVUWAIABOU-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 1.0
Logs -7.084
Rotatable Bond Count 13.0
State Liquid
Logd 4.64
Synonyms 1,2-Epoxyhexadecane, Cetan, Cetane, CH3-[CH2]14-CH3, CNS, Hexadekan, N-cetane, N-hexadecane, Zetan, N-Cetane, N-Hexadecane, hexadecane, hexadecane*, hexadocosane, hexeadecane, l-+-ascorbic acid, n-hexadecane
Esol Class Moderately soluble
Compound Name Hexadecane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 226.266
Formal Charge 0.0
Monoisotopic Mass 226.266
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 226.44
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -5.602377599999999
Inchi InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Smiles CCCCCCCCCCCCCCCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Alkanes
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Tortilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699969
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216
  • 3. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 4. Outgoing r'ship FOUND_IN to/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014
  • 5. Outgoing r'ship FOUND_IN to/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<109::aid-ffj775>3.0.co;2-m
  • 6. Outgoing r'ship FOUND_IN to/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1198
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  • 8. Outgoing r'ship FOUND_IN to/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.1002/cbdv.201300409
  • 9. Outgoing r'ship FOUND_IN to/from Ailanthus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1739
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  • 12. Outgoing r'ship FOUND_IN to/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698877
  • 13. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 24. Outgoing r'ship FOUND_IN to/from Antidesma Bunius (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-017-2231-9
  • 25. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211
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  • 31. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 41. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 89. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699150
  • 90. Outgoing r'ship FOUND_IN to/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284
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  • 93. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 94. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700727
  • 95. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 96. Outgoing r'ship FOUND_IN to/from Lepidium Didymum (Plant) Rel Props:Reference:ISBN:9788185042138
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  • 98. Outgoing r'ship FOUND_IN to/from Lepidium Latifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699401
  • 99. Outgoing r'ship FOUND_IN to/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751
  • 100. Outgoing r'ship FOUND_IN to/from Leucas Aspera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699400
  • 101. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.972
  • 102. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1252695
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  • 106. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 107. Outgoing r'ship FOUND_IN to/from Meliosma Simplicifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 108. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 109. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1417
  • 110. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700564
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  • 112. Outgoing r'ship FOUND_IN to/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425
  • 113. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9770972795006
  • 114. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163
  • 115. Outgoing r'ship FOUND_IN to/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023
  • 116. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 117. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006
  • 118. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 119. Outgoing r'ship FOUND_IN to/from Oenanthe Javanica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 120. Outgoing r'ship FOUND_IN to/from Onosma Echioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700213
  • 121. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644099
  • 122. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 123. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 124. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 125. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 126. Outgoing r'ship FOUND_IN to/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331
  • 127. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 128. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 129. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 130. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 131. Outgoing r'ship FOUND_IN to/from Pimpinella Acuminata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 132. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 133. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 134. Outgoing r'ship FOUND_IN to/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698558
  • 135. Outgoing r'ship FOUND_IN to/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226
  • 136. Outgoing r'ship FOUND_IN to/from Polianthes Tuberosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1424651
  • 137. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 138. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596
  • 139. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131
  • 140. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183
  • 141. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637
  • 142. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670
  • 143. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k
  • 144. Outgoing r'ship FOUND_IN to/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748
  • 145. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748
  • 146. Outgoing r'ship FOUND_IN to/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 147. Outgoing r'ship FOUND_IN to/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 148. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 149. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 150. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 151. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703509
  • 152. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 153. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1099120
  • 154. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
  • 155. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 156. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 157. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 158. Outgoing r'ship FOUND_IN to/from Rubus Ulmifolius (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699766
  • 159. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644047
  • 160. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1506711
  • 161. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 162. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 163. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 164. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 165. Outgoing r'ship FOUND_IN to/from Scorzonera Hispanica (Plant) Rel Props:Reference:ISBN:9788172363093
  • 166. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 167. Outgoing r'ship FOUND_IN to/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 168. Outgoing r'ship FOUND_IN to/from Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185
  • 169. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 170. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 171. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731
  • 172. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1632228
  • 173. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 174. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808
  • 175. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 176. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255
  • 177. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831565
  • 178. Outgoing r'ship FOUND_IN to/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523
  • 179. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 180. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 181. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 182. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 183. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 184. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 185. Outgoing r'ship FOUND_IN to/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 186. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 187. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 188. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700075
  • 189. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 190. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 191. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
  • 192. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 193. Outgoing r'ship FOUND_IN to/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643447
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