Summary

IMPPAT Phytochemical identifier: IMPHY000329

Phytochemical name: Karachic acid

Synonymous chemical names:
karachic acid

External chemical identifiers:
CID:102117094

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O

InChI:
InChI=1S/C32H50O5/c1-19(33)37-22-18-31(8)23(29(6)12-11-24(34)28(4,5)25(22)29)10-9-20-21-17-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22-,23+,24-,25-,29+,30+,31+,32-/m0/s1

InChIKey:
ZORBIEXXHYHNFM-WOQHWZMKSA-N

DeepSMILES:
CC=O)O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@H]CC6))O))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O

Functional groups:
CC(=O)O, CC(=O)OC, 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: 3.381

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Chemical structure download