Summary

IMPPAT Phytochemical identifier: IMPHY012728

Phytochemical name: all-trans-Neoxanthin

Synonymous chemical names:
neoxanthin

External chemical identifiers:
CID:5281247, ZINC:ZINC000008221256, SureChEMBL:SCHEMBL97606

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C

InChI:
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1

InChIKey:
PGYAYSRVSAJXTE-CLONMANBSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C=CCC)C)C[C@@H]C[C@@]6C)O)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)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@@]1(C)O[C@@]1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCCCC1O2)=C1CCCCC1

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: 2.207

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Chemical structure download