Summary

IMPPAT Phytochemical identifier: IMPHY009705

Phytochemical name: beta-Santalic acid

Synonymous chemical names:
beta santalic acid, beta-santalic acid

External chemical identifiers:
CID:131752692

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Chemical structure information

SMILES:
OC(=O)/C(=CCCC1(C)C2CCC(C1=C)C2)/C

InChI:
InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5-

InChIKey:
PMCPDNGTLRPFQQ-YHYXMXQVSA-N

DeepSMILES:
OC=O)/C=CCCCC)CCCCC6=C))C5)))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC1C2

Scaffold Graph/Node level:
CC1CC2CCC1C2

Scaffold Graph level:
CC1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Santalane sesquiterpenoids

NP-Likeness score: 3.333

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Chemical structure download