Summary

IMPPAT Phytochemical identifier: IMPHY014543

Phytochemical name: beta-Elemen-9beta-ol

Synonymous chemical names:
beta-elemen-9beta-ol

External chemical identifiers:
CID:101297681, ZINC:ZINC000238780893

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Chemical structure information

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

InChI:
InChI=1S/C15H24O/c1-7-15(6)13(11(4)5)8-12(10(2)3)9-14(15)16/h7,12-14,16H,1-2,4,8-9H2,3,5-6H3/t12-,13-,14-,15-/m0/s1

InChIKey:
YFNGGCSSPZBZRN-AJNGGQMLSA-N

DeepSMILES:
C=C[C@]C)[C@@H]O)C[C@H]C[C@H]6C=C)C))))C=C)C

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

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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: 2.574

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Chemical structure download