Summary

IMPPAT Phytochemical identifier: IMPHY008820

Phytochemical name: Hydroxymangiferonic acid

Synonymous chemical names:
hydroxymangiferonic acid

Chemical structure information

SMILES:
OC/C(=C/CCC([C@H]1CCC2[C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)/C(=O)O

InChI:
InChI=1S/C29H44O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-23,30H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,27-,28+,29-/m1/s1

InChIKey:
SIODMRVMIUILPW-XEMWPRARSA-N

DeepSMILES:
OC/C=C/CCC[C@H]CCC[C@]5C)CC[C@]C6CCC[C@]6C7)CCC=O)C6C)C))))))))))))))))))C)))))/C=O)O

Functional groups:
C/C=C(/C)C(=O)O, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.339

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Chemical structure download