Summary

IMPPAT Phytochemical identifier: IMPHY015367

Phytochemical name: 4,8,12,16-Tetramethylheptadecan-4-olide

Synonymous chemical names:
4,8,12,16-tetramethyl-heptadecan-4-olide, 4,8,12,16-tetramethylheptadecan-4-olide

External chemical identifiers:
CID:567149, SureChEMBL:SCHEMBL22773017

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Chemical structure information

SMILES:
CC(CCCC1(C)CCC(=O)O1)CCCC(CCCC(C)C)C

InChI:
InChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3

InChIKey:
LGWNRNDWDZHUNP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC)CCC=O)O5))))))))CCCCCCCCC)C)))))C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 1.582

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Chemical structure download