Summary

IMPPAT Phytochemical identifier: IMPHY013093

Phytochemical name: delta-Elemene

Synonymous chemical names:
6-elemene, delta-elemene, elemene, delta, δ-elemene, 𝛿- eiemene, 𝛿-eiemene, 𝛿-eiemene*, 𝛿-elemene, 𝛿-elemene*

External chemical identifiers:
CID:12309449, ChEBI:132830, SureChEMBL:SCHEMBL17627747

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Chemical structure information

SMILES:
C=C[C@@]1(C)CCC(=C[C@@H]1C(=C)C)C(C)C

InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1

InChIKey:
MXDMETWAEGIFOE-CABCVRRESA-N

DeepSMILES:
C=C[C@@]C)CCC=C[C@@H]6C=C)C))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: 2.92

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Chemical structure download