Methyl gallate
PubChem CID: 7428
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| Compound Synonyms | METHYL GALLATE, Methyl 3,4,5-trihydroxybenzoate, 99-24-1, Gallic acid methyl ester, Methylgallate, Benzoic acid, 3,4,5-trihydroxy-, methyl ester, Gallic acid, methyl ester, CCRIS 5567, methyl galloate, AI3-00861, 3,4,5-Trihydroxy-benzoic acid methyl ester, EINECS 202-741-7, MFCD00002194, NSC 363001, UNII-623D3XG80C, BRN 2113180, 623D3XG80C, NSC-363001, CHEMBL65675, 3,4,5-Trihydroxybenzoic acid methyl ester, CHEBI:145828, 4-10-00-01998 (Beilstein Handbook Reference), NSC363001, M G, methyl-3,4,5-trihydroxybenzoate, GALLINCIN, Gallic acid-methyl ester, Methyl gallate (Standard), cid_7428, SCHEMBL39513, MLS000574912, DTXSID3059189, HY-N2010R, HMS2210A23, HMS3346G16, HY-N2010, BBL010505, BDBM50187133, s3790, STL146151, AKOS000277450, GALLIC ACID METHYL ESTER [MI], CCG-266463, FM40147, Methyl 3,4,5-trihydroxybenzoate, 98%, NCGC00247606-01, NCGC00247606-02, AC-11364, AC-34481, AS-14808, SMR000156263, SY011144, DB-057768, CS-0018330, G0017, NS00040545, EN300-393116, CS-008/03903045, Q15425833, Gallincin, NSC 363001, Methyl-3,4,5-trihydroxybenzoate, Z1255434713, InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H, 202-741-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Methyl gallate, also known as methyl 3 or methyl galloic acid, is a member of the class of compounds known as galloyl esters. Galloyl esters are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Methyl gallate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Methyl gallate can be found in peach and pomegranate, which makes methyl gallate a potential biomarker for the consumption of these food products. Methyl gallate is a phenolic compound. It is the methyl ester of gallic acid . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99028, P47989, Q7ZJM1, P02545, B2RXH2, Q9NUW8, Q9F4F7, O97447, Q9Y468, P06746, P10253, O75164, P55789, Q96KQ7, Q9UIF8, P83916, P39748, Q13526, P07265, n.a., P58335, P02769, P27695, Q11130, P80025 |
| Iupac Name | methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT967, NPT483, NPT48, NPT50, NPT864, NPT59, NPT60, NPT2629, NPT5283 |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBSFWRHWHYMIOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.232 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.837 |
| Synonyms | 3,4,5-Trihydroxy-benzoic acid methyl ester, Benzoic acid, 3,4,5-trihydroxy-, methyl ester, Gallic acid methyl ester, Gallic acid, methyl ester, Gallicin?, Methyl 3,4,5-trihydroxybenzoate, Methyl gallate, Methyl galloate, Methylgallate, Methyl gallic acid, Methyl 3, 45-Trihydroxybenzoate, 345-Trihydroxy-benzoic acid methyl ester, 45-Trihydroxybenzoic acid, Methyl galloic acid, 345-Trihydroxy-benzoate methyl ester, gallic acid methyl ester, methy gallate, methyl gallate, methyl gallete, methyl-gallate |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Methyl gallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 184.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7330498615384617 |
| Inchi | InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3 |
| Smiles | COC(=O)C1=CC(=C(C(=C1)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Galloyl esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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FOUND_INto/from Cephalaria Paphlagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14563398 - 46. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
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FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
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FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
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FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
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FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13678241 - 119. Outgoing r'ship
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FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 130. Outgoing r'ship
FOUND_INto/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Leontopodium Nanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Leptocereus Quadricostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Lespedeza Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Litsea Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 140. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Lupinus Corymbosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 142. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 143. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 144. Outgoing r'ship
FOUND_INto/from Mandragora Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 145. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Manilkara Littoralis (Plant) Rel Props:Reference:ISBN:9770972795006 - 147. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Metrodorea Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 149. Outgoing r'ship
FOUND_INto/from Morus Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 150. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 151. Outgoing r'ship
FOUND_INto/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 152. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 153. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13678241 - 154. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 155. Outgoing r'ship
FOUND_INto/from Nepeta Granatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 156. Outgoing r'ship
FOUND_INto/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 157. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 158. Outgoing r'ship
FOUND_INto/from Orostachys Fimbriata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 159. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Source_db:npass_chem_all - 160. Outgoing r'ship
FOUND_INto/from Osbeckia Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042138 - 161. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 162. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 163. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 164. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 165. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 166. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 167. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 168. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 169. Outgoing r'ship
FOUND_INto/from Petunia Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 170. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 171. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 172. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 173. Outgoing r'ship
FOUND_INto/from Photinia Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 174. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 175. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 176. Outgoing r'ship
FOUND_INto/from Picea Rubens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 177. Outgoing r'ship
FOUND_INto/from Pinalia Stricta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 178. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 179. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 180. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 181. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 182. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all - 183. Outgoing r'ship
FOUND_INto/from Pterolobium Hexapetalum (Plant) Rel Props:Reference:ISBN:9788185042138 - 184. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 185. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 186. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 187. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 188. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 189. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 190. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 191. Outgoing r'ship
FOUND_INto/from Rhus Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 192. Outgoing r'ship
FOUND_INto/from Rhus Punjabensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 193. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 194. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 195. Outgoing r'ship
FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 196. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 197. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 198. Outgoing r'ship
FOUND_INto/from Salacia Fruticosa (Plant) Rel Props:Source_db:npass_chem_all - 199. Outgoing r'ship
FOUND_INto/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 200. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 201. Outgoing r'ship
FOUND_INto/from Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093 - 202. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 203. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 204. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 205. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 206. Outgoing r'ship
FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 207. Outgoing r'ship
FOUND_INto/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 208. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 209. Outgoing r'ship
FOUND_INto/from Strophanthus Preussii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 210. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 211. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 212. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 213. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 214. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 215. Outgoing r'ship
FOUND_INto/from Tanacetum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 216. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 217. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 218. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 219. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 220. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 221. Outgoing r'ship
FOUND_INto/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 222. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 223. Outgoing r'ship
FOUND_INto/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 224. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2840132 - 225. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 226. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 227. Outgoing r'ship
FOUND_INto/from Turpinia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 228. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 229. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 230. Outgoing r'ship
FOUND_INto/from Verbascum Thapsiforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 231. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 232. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all