Structure Database (LMSD)

Common Name
2,3-Dihydroxy-4-keto-gamma-carotene
Systematic Name
(2,3-trans)-2,3-Dihydroxy-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070574
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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
Bradyrhizobium lupini (#136996)
Alphaproteobacteria (#28211)
Carotenoids of rhizobia. II. The effect of nicotine on the carotenoid pattern of Rhizobium lupini.,
Arch Microbiol, 1978
Pubmed ID: 718371

String Representations

InChiKey (Click to copy)
OVFZDLQYLJFCFF-GNZAGARISA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(2)17-13-20-32(5)23-15-25-33(6)24-14-21-30(3)18-11-12-19-31(4)22-16-26-34(7)27-28-36-35(8)37(41)38(42)39(43)40(36,9)10/h11-12,14-19,21-28,38-39,42-43H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,30-18+,31-19+,32-23+,33-24+,34-26+
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/C=C(\C)/CC/C=C(\C)/C)=C(C)C(=O)C1O

Other Databases

PubChem CID
171118835
Carotenoid ID
CA00262

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 680.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.47
Molar Refractivity 187.68

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021