Summary

IMPPAT Phytochemical identifier: IMPHY000700

Phytochemical name: Zanhic acid

Synonymous chemical names:
zanhic acid

External chemical identifiers:
CID:100938719

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C

InChI:
InChI=1S/C30H46O7/c1-25(2)11-12-30(24(36)37)17(13-25)16-7-8-19-26(3)14-18(31)22(33)29(6,23(34)35)20(26)9-10-27(19,4)28(16,5)15-21(30)32/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19+,20+,21-,22-,26+,27+,28+,29-,30+/m0/s1

InChIKey:
PLERLWUIYWAWRU-FYJHTGTLSA-N

DeepSMILES:
O[C@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))C=O)O)))O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Oleanane triterpenoids

NP-Likeness score: 3.245

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Chemical structure download