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Benzyl acetate

PubChem CID: 8785

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Compound Synonyms BENZYL ACETATE, 140-11-4, Acetic acid benzyl ester, Acetic acid, phenylmethyl ester, Benzyl ethanoate, Phenylmethyl acetate, Acetic acid, benzyl ester, Phenylmethyl ethanoate, alpha-Acetoxytoluene, (Acetoxymethyl)benzene, NCI-C06508, Benzylester kyseliny octove, Caswell No. 081EA, FEMA No. 2135, Benzyl acetate (natural), NSC 4550, Acetic acid phenylmethyl ester, CCRIS 1423, HSDB 2851, Plastolin I, UNII-0ECG3V79ZJ, EINECS 205-399-7, 0ECG3V79ZJ, DTXSID0020151, CHEBI:52051, .alpha.-Acetoxytoluene, AI3-01996, NSC-4550, MFCD00008712, Benzyl ester of acetic acid, Benzyl-23456-d5 Acetate, DTXCID40151, EC 205-399-7, Benzyl acetate + glycine combination, BENZYL ACETATE (IARC), BENZYL ACETATE [IARC], CAS-140-11-4, Acetic acid-benzyl ester, Benzylester kyseliny octove [Czech], ACETATO DE BENCILO, FEMA 2135, J0Z, nchem.167-comp5, Benzyl acetate (Standard), Benzyl acetate, >=99%, BENZYL ACETATE [MI], WLN: 1VO1R, SCHEMBL43745, BENZYL ACETATE [FCC], BENZYL ACETATE [FHFI], BENZYL ACETATE [HSDB], BENZYL ACETATE [VANDF], CHEMBL1233714, HY-N7124R, NSC4550, Benzyl acetate, analytical standard, HY-N7124, Tox21_201826, Tox21_302841, s5576, STL283809, Benzyl acetate, >=99%, FCC, FG, AKOS015841099, CCG-266204, CS-W018145, FB34683, NCGC00090779-01, NCGC00090779-02, NCGC00090779-03, NCGC00256379-01, NCGC00259375-01, LS-13613, A0022, Benzyl acetate, natural, >=99%, FCC, FG, E1501, NS00002107, Benzyl acetate, Selectophore(TM), >=99.5%, G75933, EN300-1267317, Q424223, Z19628364, Benzyl acetate, primary pharmaceutical reference standard, InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H, 205-399-7
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles CC=O)OCcccccc6
Heavy Atom Count 11.0
Classyfire Class Benzene and substituted derivatives
Description Occurs in jasmine, apple, cherry, guava fruit and peel, wine grape, white wine, tea, plum, cooked rice, Bourbon vanilla, naranjila fruit (Solanum quitoense), Chinese cabbage and quince. Flavouring agent Benzyl acetate is an organic compound with the molecular formula C9H10O2. It is the ester formed by condensation of benzyl alcohol and acetic acid., It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones, it is commonly used as bait to attract and collect these bees for study. Benzyl acetate is found in many foods, some of which are apple, fruits, cereals and cereal products, and sweet basil.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzyloxycarbonyls
Isotope Atom Count 0.0
Molecular Complexity 126.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352, P97697, P10828, P03372, Q03181, Q16236
Iupac Name benzyl acetate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT94
Xlogp 2.0
Superclass Benzenoids
Subclass Benzyloxycarbonyls
Gsk 4 400 Rule True
Molecular Formula C9H10O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key QUKGYYKBILRGFE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -1.809
Rotatable Bond Count 3.0
State Liquid
Logd 1.965
Synonyms (acetoxymethyl)benzene, &alpha, -acetoxytoluene, Acetate, benzyl ester, Acetate, phenylmethyl ester, Acetato de bencilo, Acetic acid benzyl ester, Acetic acid phenylmethyl ester, Acetic acid, benzyl ester, Acetic acid, phenylmethyl ester, Alpha-acetoxytoluene, Benzyl acetate + glycine combination, Benzyl ester of acetic acid, Benzyl ethanoate, Benzyl ethanoic acid, Benzylester kyseliny octove, FEMA 2135, nchem.167-comp5, Phenylmethyl acetate, Phenylmethyl ethanoate, Phenylmethyl ethanoic acid, Plastolin I, Benzyl acetic acid, (Acetoxymethyl)benzene, acetato De bencilo, alpha-Acetoxytoluene, Benzyl ester OF acetic acid, Nchem.167-comp5, (14C)Benzyl acetate, Benzyl (1-14C)acetate, Benzyl (2-14C)acetate, benzyl acetate, benzyl-acetate, benzylacetate
Substituent Name Benzyloxycarbonyl, Benzylether, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Benzyl acetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.068
Formal Charge 0.0
Monoisotopic Mass 150.068
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 150.17
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 -2.2115337636363637
Inchi InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Smiles CC(=O)OCC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzyloxycarbonyls
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 4. Outgoing r'ship FOUND_IN to/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788185042053
  • 6. Outgoing r'ship FOUND_IN to/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 13. Outgoing r'ship FOUND_IN to/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Bragantia Wallichii (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 18. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 19. Outgoing r'ship FOUND_IN to/from Carissa Spinarum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1595
  • 20. Outgoing r'ship FOUND_IN to/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455
  • 22. Outgoing r'ship FOUND_IN to/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:ISBN:9788172363130
  • 24. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 26. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700768
  • 27. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025
  • 28. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p
  • 29. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
  • 31. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 32. Outgoing r'ship FOUND_IN to/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:ISBN:9788185042145
  • 34. Outgoing r'ship FOUND_IN to/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095
  • 42. Outgoing r'ship FOUND_IN to/from Frullania Tamarisci (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172361792
  • 45. Outgoing r'ship FOUND_IN to/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 48. Outgoing r'ship FOUND_IN to/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163
  • 49. Outgoing r'ship FOUND_IN to/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Jasminum Auriculatum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461
  • 54. Outgoing r'ship FOUND_IN to/from Jasminum Azoricum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457
  • 55. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150
  • 56. Outgoing r'ship FOUND_IN to/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114
  • 57. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 58. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788185042114
  • 59. Outgoing r'ship FOUND_IN to/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284
  • 60. Outgoing r'ship FOUND_IN to/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 61. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 62. Outgoing r'ship FOUND_IN to/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 65. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 66. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 67. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 68. Outgoing r'ship FOUND_IN to/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 69. Outgoing r'ship FOUND_IN to/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425
  • 70. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781
  • 71. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Source_db:npass_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006
  • 73. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331
  • 75. Outgoing r'ship FOUND_IN to/from Pandanus Tectorius (Plant) Rel Props:Reference:ISBN:9788172361266
  • 76. Outgoing r'ship FOUND_IN to/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 77. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Source_db:npass_chem_all
  • 78. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905
  • 79. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 80. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 81. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 82. Outgoing r'ship FOUND_IN to/from Quercus Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 83. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 84. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380
  • 85. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 86. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380
  • 87. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 88. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 89. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 90. Outgoing r'ship FOUND_IN to/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 91. Outgoing r'ship FOUND_IN to/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 92. Outgoing r'ship FOUND_IN to/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 93. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 94. Outgoing r'ship FOUND_IN to/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 95. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 96. Outgoing r'ship FOUND_IN to/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 97. Outgoing r'ship FOUND_IN to/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 98. Outgoing r'ship FOUND_IN to/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 99. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 100. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 101. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 102. Outgoing r'ship FOUND_IN to/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 103. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 104. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463
  • 105. Outgoing r'ship FOUND_IN to/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 106. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 107. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients