Summary

IMPPAT Phytochemical identifier: IMPHY017857

Phytochemical name: trans-alpha-Necrodyl acetate

Synonymous chemical names:
trans-a-necrodyl acetate

External chemical identifiers:
CID:91748887

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1

InChIKey:
LZTCNNXHQNNINB-GXSJLCMTSA-N

DeepSMILES:
CC=O)OC[C@H]C=C[C@@H]C5C)C))C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

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: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 1.646

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Chemical structure download