Structure Database (LMSD)

Common Name
2,2'-Dihydroxyastaxanthin
Systematic Name
(2R,3S,2'R,3'S)-2,3,2',3'-Tetrahydroxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070830
Formula
C40H52O6
Exact Mass
Calculate m/z
628.37639
Status
Active
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
Brevundimonas (#41275)
Alphaproteobacteria (#28211)
A novel carotenoids-producing marine bacterium from noble scallop Chlamys nobilis and antioxidant activities of its carotenoid compositions.,
Food Chem, 2020
Pubmed ID: 32203829

String Representations

InChiKey (Click to copy)
YKKUKLUVLWQEBJ-RWLMSABTSA-N
InChi (Click to copy)
InChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)=C(C)C(=O)[C@H]1O

Other Databases

CHEBI ID
177675
PubChem CID
91820484
Carotenoid ID
CA00516

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 694.26
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 7.99
Molar Refractivity 189.78

Admin

Created at
17th Nov 2021
Updated at
15th Dec 2021