Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000470

Phytochemical name: beta-Sinensal

Synonymous chemical names:
β-sinensal, beta-Sinensal, beta-sinensal, β-sinensals

External chemical identifiers:
CID:CID_5281535, ChEBI:CHEBI:10444, ZINC:ZINC000004652355, FDASRS:4C2WZT6IRL, SureChEMBL:SCHEMBL231265

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Chemical structure information

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

InChI:
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

InChIKey:
NOPLRNXKHZRXHT-YFVJMOTDSA-N

DeepSMILES:
C=CC=C)CC/C=C/CC/C=C/C=O))\C)))))\C

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

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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: Farnesane sesquiterpenoids

NP-Likeness score: 3.082

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Chemical structure download