Structure Database (LMSD)

Common Name
2-Hydroxyastaxanthin
Systematic Name
(2R,3S,3'S)-2,3,3'-Trihydroxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070825
Formula
C40H52O5
Exact Mass
Calculate m/z
612.381475
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
unclassified Brevundimonas (#2622653)
Alphaproteobacteria (#28211)
New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium.,
Biosci Biotechnol Biochem, 1996
Pubmed ID: 27299394

String Representations

InChiKey (Click to copy)
FHWKCLRYHASIMG-JXBZEQIMSA-N
InChi (Click to copy)
InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/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)CC2(C)C)=C(C)C(=O)[C@H]1O

Other Databases

CHEBI ID
177819
PubChem CID
91820018
Carotenoid ID
CA00510

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 685.47
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 8.74
Molar Refractivity 187.88

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Created at
17th Nov 2021
Updated at
14th Dec 2021