Structure Database (LMSD)

OH O OH
Common Name
1',2'-Dihydroxy-4-ketotorulene
Systematic Name
1',2'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070573
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
FPIZYJYTADQUJO-KLGGLCJPSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+
SMILES (Click to copy)
C1C(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=C/C(O)C(C)(O)C)=C(C)C(=O)C1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxococcus fulvus (#33)
Deltaproteobacteria (#28221)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
21587231
Carotenoid ID
CA00271

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