Summary

IMPPAT Phytochemical identifier: IMPHY000429

Phytochemical name: Guavanoic acid

Synonymous chemical names:
guavanoic acid

External chemical identifiers:
CID:101211343, ZINC:ZINC000095911824

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Chemical structure information

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

InChI:
InChI=1S/C32H50O6/c1-18-24-20-9-10-23-28(5)17-21(34)25(35)27(3,4)22(28)11-12-30(23,7)29(20,6)13-15-32(24,26(36)37)16-14-31(18,8)38-19(2)33/h9,18,21-25,34-35H,10-17H2,1-8H3,(H,36,37)/t18-,21-,22+,23-,24+,25+,28+,29-,30-,31+,32-/m1/s1

InChIKey:
MJTXEUZBYBMCSL-CYHUXCCFSA-N

DeepSMILES:
CC=O)O[C@@]C)CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.181

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Chemical structure download