Structure Database (LMSD)
Common Name
Dehydroophioxanthin
Systematic Name
3,3'-Dihydroxy-7,8-didehydro-5,6,5',6'-tetrahydro-β,β-carotene-4,4'-diyl disulphate
Synonyms
3D model of Dehydroophioxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YKALPTBJRPYPTF-MQHNHPERSA-N
InChi (Click to copy)
InChI=1S/C40H58O10S2/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/h11-21,23,31-38,41-42H,25-26H2,1-10H3,(H,43,44,45)(H,46,47,48)/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t31?,32?,33?,34?,35?,36?,37-,38?/m0/s1
SMILES (Click to copy)
C(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1C(C)(C)CC(O)C(OS(O)(=O)=O)C1C)\C1C(C)[C@H](OS(O)(=O)=O)C(O)CC1(C)C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ophiocomina nigra
(#55617)
Ophiuroidea
(#7618)
Dehydroophioxanthin, a new acetylenic carotenoid sulfate from the ophiuroid Ophiocomina nigra,
J Nat Prod, 1991
J Nat Prod, 1991
DOI:
10.1021/np50074a044
Other Databases
Carotenoid ID
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
2
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
774.36
Topological Polar Surface Area
167.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
10
logP
11.11
Molar Refractivity
208.19
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021