Summary

IMPPAT Phytochemical identifier: IMPHY011205

Phytochemical name: beta-Apo-8'-carotenal

Synonymous chemical names:
β-apo-8'-carotenal

External chemical identifiers:
CID:101701200, ChEBI:175334, ZINC:ZINC000013371162

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Chemical structure information

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

InChI:
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

InChIKey:
DFMMVLFMMAQXHZ-IPIGPKAOSA-N

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

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.691

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Chemical structure download