Structure Database (LMSD)

O HO HO O O S O O OH
Common Name
Fucoxanthinol 3'-sulphate
Systematic Name
(3S,5R,6R,3'S,5'R,6'S)-5',6'-epoxy-5,3'-dihydroxy-8-oxo-6,7-didehydro-5,6,5',6',7',8'-hexahydro-β,β-caroten-3-yl sulphate
Synonyms
LM ID
LMPR01070842
Formula
C40H56O8S
Exact Mass
Calculate m/z
696.369592
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
BYMNGQXZAKNJEB-VOPPYBPXSA-N
InChi (Click to copy)
InChI=1S/C40H56O8S/c1-28(17-13-18-30(3)21-22-35-36(5,6)25-33(26-38(35,9)43)47-49(44,45)46)15-11-12-16-29(2)19-14-20-31(4)34(42)27-40-37(7,8)23-32(41)24-39(40,10)48-40/h11-21,32-33,41,43H,23-27H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,32-,33-,38+,39+,40-/m0/s1
SMILES (Click to copy)
C(=O)(C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@@]=C1[C@](C)(O)C[C@@H](OS(O)(=O)=O)CC1(C)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gallus gallus (#9031)
Aves (#8782)
Fucoxanthin metabolites in egg yolks of laying hens.,
Comp Biochem Physiol A Mol Integr Physiol, 1998
Pubmed ID: 9773489

Other Databases

Carotenoid ID
CA00538

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 3
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 725.91
Topological Polar Surface Area 133.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 10.63
Molar Refractivity 197.44

Admin

Created at
17th Nov 2021
Updated at
17th Dec 2021