Summary

IMPPAT Phytochemical identifier: IMPHY004693

Phytochemical name: Antheraxanthin

Synonymous chemical names:
(9e)-antheraxanthin, antheraxanthin

External chemical identifiers:
CID:5281223, ChEBI:27867, ZINC:ZINC000008214964, FDASRS:0306J2L3DV, SureChEMBL:SCHEMBL96300

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C

InChI:
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

InChIKey:
OFNSUWBAQRCHAV-OYQUVCAXSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))C

Functional groups:
CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 2.163

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Chemical structure download