Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009316

Phytochemical name: 4-Acetoxy-germacra-1,8(11)dien-9-one

Synonymous chemical names:
4-acetoxy-germacra-1,8(11)-dien-9-one

External chemical identifiers:
CID:CID_91752257

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Chemical structure information

SMILES:
CC(=O)OC1C/C=C(\C)/CC(=O)C(=C(C)C)CCC1C

InChI:
InChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)17(20-14(5)18)9-6-12(3)10-16(15)19/h6,13,17H,7-10H2,1-5H3/b12-6+

InChIKey:
JCXJNMDQQLRIGL-WUXMJOGZSA-N

DeepSMILES:
CC=O)OCC/C=C\C)/CC=O)C=CC)C))CCC%10C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCCC=CCC1=O

Scaffold Graph/Node level:
CC1CCCCCCCCC1O

Scaffold Graph level:
CC1CCCCCCCCC1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.243

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Chemical structure download