Summary

IMPPAT Phytochemical identifier: IMPHY004694

Phytochemical name: Astaxanthin

Synonymous chemical names:
astaxanthin, astaxanthin (carotinoid)

External chemical identifiers:
CID:5281224, ChEMBL:CHEMBL1255871, ChEBI:40968, ZINC:ZINC000100042059, FDASRS:8XPW32PR7I, SureChEMBL:SCHEMBL20047, MolPort-006-069-279

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Chemical structure information

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

InChI:
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

InChIKey:
MQZIGYBFDRPAKN-UWFIBFSHSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=CC=CC)C=O)[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)[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)C(C)=O)=C(C)C(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1

Scaffold Graph/Node level:
OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1

Scaffold Graph level:
CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1

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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: 1.269

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Chemical structure download