Structure Database (LMSD)

Common Name
2,3,2'-Trihydroxy-4-keto-beta-carotene
Systematic Name
2,3,2'-Trihydroxy-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070820
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
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
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)
OLIAXBXWEYGVEK-DCHHKURBSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-24-33-31(5)23-26-35(41)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-25-34-32(6)36(42)37(43)38(44)40(34,9)10/h11-22,24-25,35,37-38,41,43-44H,23,26H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1(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)CCC(O)C2(C)C)=C(C)C(=O)C1O

Other Databases

PubChem CID
87458836
Carotenoid ID
CA00565

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 679.32
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.56
Molar Refractivity 187.49

Admin

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