Summary

IMPPAT Phytochemical identifier: IMPHY010639

Phytochemical name: Methyl 11-oxoasiatate

Synonymous chemical names:
methyl 11-oxoasiatate

Chemical structure information

SMILES:
COC(=O)[C@@]12CCC([C@@H]([C@H]2C2=CC(=O)C3[C@@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CC([C@@H]([C@@]1(C)CO)O)O)C)C

InChI:
InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17?,18-,21?,22?,23-,24?,25-,27-,28-,29-,30+,31-/m0/s1

InChIKey:
NHXPEHGCODITSU-ZRSNAMJCSA-N

DeepSMILES:
COC=O)[C@]CCC[C@@H][C@H]6C=CC=O)C[C@@][C@]6CC%14))C))C)CCC[C@]6C)CC[C@@H][C@@]6C)CO)))O))O)))))))))))))C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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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: 3.133

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Chemical structure download