NEOXANTHIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KK8M5T48AI

Structure

InChI Key PGYAYSRVSAJXTE-CLONMANBSA-N
Smiles CC(=C/C=C/C=C(C)/C=C/C=C(C)[CH]=[C]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=CC=C(C)C=C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)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

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56O4
Molecular Weight 600.42
AlogP 8.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 73.22
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 14660-91-4
NORMAN SUSDAT
FDA SRS KK8M5T48AI
CONTENTS