Structure Database (LMSD)

Common Name
Ophioxanthin
Systematic Name
3,3'-dihydroxy-5,6,5',6'-tetrahydro-β,β-carotene-4,4'-diyl disulphate
Synonyms
LM ID
LMPR01070694
Formula
C40H60O10S2
Exact Mass
Calculate m/z
764.362794
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ophioderma longicauda (#72727)
Ophiuroidea (#7618)
Ophioxanthin, a new marine carototenoid sulphate from the ophiuroid Ophioderma longicauda,
Tetrahedron Letts, 1985

String Representations

InChiKey (Click to copy)
KMHJHLBHUCBJMZ-ZNWSGOPJSA-N
InChi (Click to copy)
InChI=1S/C40H60O10S2/c1-27(17-13-19-29(3)21-23-33-31(5)37(49-51(43,44)45)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(50-52(46,47)48)36(42)26-40(34,9)10/h11-24,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31?,32?,33?,34?,35?,36?,37-,38?/m0/s1
SMILES (Click to copy)
C1C(C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C)[C@H](OS(O)(=O)=O)C(O)CC2(C)C)C(C)C(OS(O)(=O)=O)C1O)(C)C

Other Databases

Carotenoid ID
CA00368

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 777.00
Topological Polar Surface Area 167.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 11.66
Molar Refractivity 209.55

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021