Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003934

Phytochemical name: Costic acid methyl ester

Synonymous chemical names:
costic acid methyl ester, methyl-γ-costate

External chemical identifiers:
CID:CID_14707110, ZINC:ZINC000137147220

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Chemical structure information

SMILES:
COC(=O)C(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C

InChI:
InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13-14H,1-2,5-10H2,3-4H3/t13-,14+,16-/m1/s1

InChIKey:
WQPKMCCPWWJBMZ-IJEWVQPXSA-N

DeepSMILES:
COC=O)C=C)[C@@H]CC[C@@][C@@H]C6)C=C)CCC6)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.628

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Chemical structure download