Structure Database (LMSD)

Common Name
3,4-Diketo-2',3'-dihydroxy-2-nor-beta-carotene
Systematic Name
2',3'-Dihydroxy-2-nor-β,β-carotene-3,4-dione
Synonyms
LM ID
LMPR01070870
Formula
C39H50O4
Exact Mass
Calculate m/z
582.370911
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
Bradyrhizobium lupini (#136996)
Alphaproteobacteria (#28211)
Carotenoids of Rhizobia. III. 2',3'-trans-Dihydroxy-2-nor-beta,beta-carotene-3,4-dione, a Novel Carotenoid from a Mutant of Rhizobium lupini,
Z Naturforsch C, 1979

String Representations

InChiKey (Click to copy)
QETNDFHTWWPCMT-PONOSZKISA-N
InChi (Click to copy)
InChI=1S/C39H50O4/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(40)36(42)38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)37(43)39(33,9)10/h11-24,34,36,40,42H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+
SMILES (Click to copy)
C1(/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)CC(O)C(O)C2(C)C)=C(C)C(=O)C(=O)C1(C)C

Other Databases

PubChem CID
87442972
Carotenoid ID
CA00570

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 659.38
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.09
Molar Refractivity 181.36

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Created at
17th Nov 2021
Updated at
20th Dec 2021