Summary

IMPPAT Phytochemical identifier: IMPHY013694

Phytochemical name: 2'-Apo-beta-carotenal

Synonymous chemical names:
2'-apo-beta-carotenal

External chemical identifiers:
CID:131751675, ZINC:ZINC000085735517

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Chemical structure information

SMILES:
O=C/C=CC(=C/C=CC(=CC=CC(=CC=C/C=C(/C=C/C=C(C=CC1=C(C)CCCC1(C)C)/C)C)C)C)C

InChI:
InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23-

InChIKey:
BHSZYKGHISLXHM-GOALLJMFSA-N

DeepSMILES:
O=C/C=CC=C/C=CC=CC=CC=CC=C/C=C/C=C/C=CC=CC=CC)CCCC6C)C)))))))))/C)))))C))))))C)))))C)))))C

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

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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: Sesquaterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-Ψ)

NP-Likeness score: 1.354

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Chemical structure download