Summary

IMPPAT Phytochemical identifier: IMPHY002303

Phytochemical name: Mesuanic acid

Synonymous chemical names:
mesuanic acid

External chemical identifiers:
CID:101277421

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Chemical structure information

SMILES:
CC(CCC(=C(C)C)CC1(CC=C(C)C)C2=C(C(=O)C(C(O2)C)C)C(=C(C1=O)C(c1ccccc1)CC(=O)O)O)C

InChI:
InChI=1S/C35H46O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,39H,14-15,17-19H2,1-8H3,(H,36,37)

InChIKey:
NZOISPAPLOZNLH-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CC)C))CCCC=CC)C))))C=CC=O)CCO6)C))C)))C=CC6=O))Ccccccc6))))))CC=O)O)))))O)))))))))C

Functional groups:
CC(=O)O, CC(C)=C(C)C, CC1=C(O)C2=C(CC1=O)OCCC2=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C(C=C1Cc1ccccc1)C(=O)CCO2

Scaffold Graph/Node level:
OC1CC2OCCC(O)C2CC1CC1CCCCC1

Scaffold Graph level:
CC1CC2CCCC(C)C2CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Phenylpropanoic acids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 1.928

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Chemical structure download