Summary

IMPPAT Phytochemical identifier: IMPHY016738

Phytochemical name: Methyl 2,3-di-epi-cucurbate

Synonymous chemical names:
methyl 2,3-di-epi-cucurbate

External chemical identifiers:
CID:91747484

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Chemical structure information

SMILES:
CC/C=CC[C@H]1C(O)CC[C@H]1CC(=O)OC

InChI:
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11+,12?/m0/s1

InChIKey:
OOYCGMQJIWHWHA-WTSPWBOWSA-N

DeepSMILES:
CC/C=CC[C@H]CO)CC[C@H]5CC=O)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Jasmonic acids

NP-Likeness score: 2.103

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Chemical structure download