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9,10,18-Trihydroxystearic acid

PubChem CID: 5282938

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Compound Synonyms Phloionolic acid, 9,10,18-trihydroxyoctadecanoic acid, 496-86-6, 9,10,18-trihydroxystearic acid, 9,10,18-trihydroxy-octadecanoic acid, Octadecanoic acid, 9,10,18-trihydroxy-, 9E7QH7XW34, 9,10,18-Trihydroxy-stearic acid, UNII-9E7QH7XW34, CHEBI:133325, 9,10,18-trihydroxystearate, Floionolate, Phloionolate, Aleutiric acid, Compound NP-023781, SCHEMBL1134705, 9,10,18-trihydroxyoctadecanoate, DTXSID60415257, OISFHODBOQNZAG-UHFFFAOYSA-N, 9,10,18-Trihydroxy-octadecanoate, LMFA02000147, AKOS040737422, C19621, Q53679584
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Np Classifier Class Hydroxy fatty acids, Other Octadecanoids
Deep Smiles OCCCCCCCCCCCCCCCCCC=O)O)))))))))O))O
Heavy Atom Count 23.0
Classyfire Class Fatty acyls
Description Floionolic acid, also known as 9,10,18-trihydroxy-octadecanoic acid or 9,10,18-trihydroxystearate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, floionolic acid is considered to be an octadecanoid lipid molecule. Floionolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floionolic acid can be found in fruits, green vegetables, and pomes, which makes floionolic acid a potential biomarker for the consumption of these food products.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 270.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 9,10,18-trihydroxyoctadecanoic acid
Prediction Hob 0.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C18H36O5
Prediction Swissadme 0.0
Inchi Key OISFHODBOQNZAG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9444444444444444
Rotatable Bond Count 17.0
State Solid
Synonyms 9,10,18-Trihydroxy-octadecanoic acid, 9,10,18-Trihydroxystearic acid, 9,10,18-Trihydroxy-octadecanoate, 9,10,18-Trihydroxystearate, Floionolate, Phloionolic acid, Phloionolate, 9,10,18-Trihydroxyoctadecanoate, 9,10, 18-trihydroxyoctadecanoic acid, 91018-trihydroxyoctadecanoic acid
Esol Class Soluble
Functional Groups CC(=O)O, CO
Compound Name 9,10,18-Trihydroxystearic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 332.256
Formal Charge 0.0
Monoisotopic Mass 332.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 332.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.0158822
Inchi InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
Smiles C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Long-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates, Octadecanoids

  • 1. Outgoing r'ship FOUND_IN to/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140
  • 2. Outgoing r'ship FOUND_IN to/from Arctostaphylos Pumila (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Berlandiera Pumila (Plant) Rel Props:Reference:
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  • 6. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cassia Pumila (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Castanea Sativa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chamaecrista Pumila (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Clivia Miniata (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Dioscorea Sativa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Diospyros Abyssinica (Plant) Rel Props:Reference:
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  • 15. Outgoing r'ship FOUND_IN to/from Diospyros Bourdilloni (Plant) Rel Props:Reference:
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  • 18. Outgoing r'ship FOUND_IN to/from Diospyros Candolleana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Diospyros Chloroxylon (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Diospyros Cinnabarina (Plant) Rel Props:Reference:
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  • 49. Outgoing r'ship FOUND_IN to/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16417304
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  • 53. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Ficus Pumila (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Glycine Falcata (Plant) Rel Props:Reference:
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  • 57. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 66. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Leucojum Aestivum (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 74. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Malus Sikkimensis (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Malus Sylvestris (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Ochna Pumila (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Pumila (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Pentachondra Pumila (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Phyllanthus Rhamnoides (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Pinus Pumila (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 90. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Reference:
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  • 121. Outgoing r'ship FOUND_IN to/from Relhania Pumila (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Ribes Alpinum (Plant) Rel Props:Reference:
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  • 155. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Reference:
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  • 177. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
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