Summary

IMPPAT Phytochemical identifier: IMPHY017841

Phytochemical name: Methyl elema-1,4(15),11(13)-trien-12-oate

Synonymous chemical names:
methyl elema-1,4(15),11(13)-trien-12-oate

External chemical identifiers:
CID:91747776

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Chemical structure information

SMILES:
COC(=O)C(=C)[C@@H]1CC[C@@](C(C1)C(=C)C)(C)C=C

InChI:
InChI=1S/C16H24O2/c1-7-16(5)9-8-13(10-14(16)11(2)3)12(4)15(17)18-6/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14?,16-/m1/s1

InChIKey:
LOTOZEIGRXLACH-XRZAVGITSA-N

DeepSMILES:
COC=O)C=C)[C@@H]CC[C@@]CC6)C=C)C)))C)C=C

Functional groups:
C=C(C)C, C=C(C)C(=O)OC, C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.756

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Chemical structure download