Summary

IMPPAT Phytochemical identifier: IMPHY016976

Phytochemical name: beta-Biotol

Synonymous chemical names:
β -biotol, β-biotol

External chemical identifiers:
CID:11009509, ZINC:ZINC000085488774, SureChEMBL:SCHEMBL2942847

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Chemical structure information

SMILES:
C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2[C@H](C[C@H]3C)O

InChI:
InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m1/s1

InChIKey:
XXEZIFFYVUWPSP-MCZMQQNQSA-N

DeepSMILES:
C=CCC[C@@]C[C@@H]6CC)C)[C@@H]5[C@H]C[C@H]8C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC23CCCC2CC1C3

Scaffold Graph/Node level:
CC1CCC23CCCC2CC1C3

Scaffold Graph level:
CC1CCC23CCCC2CC1C3

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.678

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Chemical structure download