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Geranic acid

PubChem CID: 5275520

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Compound Synonyms GERANIC ACID, 459-80-3, 3,7-Dimethylocta-2,6-dienoic acid, (2E)-3,7-dimethylocta-2,6-dienoic acid, 4698-08-2, trans-geranic acid, 2,6-Octadienoic acid, 3,7-dimethyl-, Geranic acid a, (E)-3,7-dimethylocta-2,6-dienoic acid, Decaprenoic acid, Geranilyc acid, Geranic acid, (2E)-, EINECS 207-299-9, trans-geranoic acid, (E)-geranic acid, 3,7-Dimethyl-2E,6-octadienoic acid, NSC 229335, 2,6-Octadienoic acid, 3,7-dimethyl-, (2E)-, BRN 1763804, Geranoic acid, CHEBI:67264, 3,7-Dimethyl-2,6-octadienoic acid, AI3-12136, 3,7-Dimethyl-2,6(and 2,7)-octadienoic acid, 10797G3M5Y, PL902IKN0A, GERANIC ACID, TRANS-, GERANIC ACID, (E)-, Neric acid, DTXCID8027115, DTXSID0047115, DTXSID10109997, 3-02-00-01469 (Beilstein Handbook Reference), FEMA NO. 4121, E-, NSC-229335, trans-3,7-dimethyl-2,6-octadien-1-oic acid, 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, (E)-, (2Z)-3,7-DIMETHYL-2,6-OCTADIENOIC ACID, UNII-PL902IKN0A, MFCD00036493, (2E)-geranic acid, GERANIC ACID [FHFI], GERANIC ACID [INCI], MLS000516004, SCHEMBL358253, CHEMBL170190, 3,7Dimethyl2,6octadienoic acid, 3,7Dimethylocta2,6dienoic acid, DTXCID7065253, FEMA NO. 4121, Geranic acid, 85%, stabilised, UNII-10797G3M5Y, WLN: QV1UY1&3UY1&1, HMS2269B05, 2,6Octadienoic acid, 3,7dimethyl, AAA45980, Tox21_302708, Geranic acid, technical grade, 85%, LMFA01030784, MFCD20542837, NSC229335, AKOS015893966, Decaprenoic acid, 98% sum of isomers, Geranic acid, 90% (sum of isomers), NCGC00247010-01, NCGC00256752-01, BS-42293, CAS-459-80-3, SMR000112472, (2E)-3,7-di-methyl-octa-2,6-di-enoic acid, EN300-761337, Q4381113, 58X
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Acyclic monoterpenoids, Branched fatty acids, Unsaturated fatty acids
Deep Smiles CC=CCC/C=C/C=O)O)))/C)))))C
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 208.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id B2RXH2, Q962Y6, Q13315, P83916, Q9UNA4, P63092
Iupac Name (2E)-3,7-dimethylocta-2,6-dienoic acid
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT48, NPT524
Xlogp 3.1
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H16O2
Prediction Swissadme 1.0
Inchi Key ZHYZQXUYZJNEHD-VQHVLOKHSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.777
Rotatable Bond Count 4.0
State Liquid
Logd 2.147
Synonyms Geranate, 3,7-Dimethyl-2,6-octadienoic acid, 3,7-Dimethylocta-2,6-dienoate, Decaprenoic acid, Geranic acid (6ci), Geranoic acid, trans-Geranate, gerainic-acid, geranic acid, geranic-acid, geranoic acid, geranoic-acid
Esol Class Soluble
Functional Groups C/C(C)=C/C(=O)O, CC=C(C)C
Compound Name Geranic acid
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 168.115
Formal Charge 0.0
Monoisotopic Mass 168.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 168.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.5657632
Inchi InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
Smiles CC(=CCC/C(=C/C(=O)O)/C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Fatty Acids and Conjugates, Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610
  • 2. Outgoing r'ship FOUND_IN to/from Anisomeles Malabarica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Betula Utilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1036569
  • 5. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385
  • 6. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788172363130
  • 8. Outgoing r'ship FOUND_IN to/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 9. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 10. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 11. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1119
  • 13. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643638
  • 14. Outgoing r'ship FOUND_IN to/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499
  • 15. Outgoing r'ship FOUND_IN to/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506
  • 16. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:ISBN:9780387706375
  • 19. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1553
  • 20. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 23. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700758
  • 24. Outgoing r'ship FOUND_IN to/from Minthostachys Mollis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1262
  • 25. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1114532
  • 28. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380
  • 29. Outgoing r'ship FOUND_IN to/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 30. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100506
  • 32. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 34. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862077
  • 35. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 36. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380
  • 37. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
  • 38. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112
  • 42. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080410
  • 43. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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