Structure Database (LMSD)

Common Name
2-Ketorhodovibrin
Systematic Name
1'-Hydroxy-1-methoxy-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-2-one
Synonyms
LM ID
LMPR01070488
Formula
C41H58O3
Exact Mass
Calculate m/z
598.438595
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
Boletus pinophilus (#57192)
Agaricomycetes (#155619)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
JGOKKZLOXUBOQC-CCPVQMKISA-N
InChi (Click to copy)
InChI=1S/C41H58O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-17,19-28,30-31,43H,18,29,32H2,1-11H3/b13-12+,21-14+,22-15+,25-16+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
C(=C(/C)\C=C\C(=O)C(C)(OC)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)/CCCC(C)(C)O

Other Databases

PubChem CID
23244459
Carotenoid ID
CA00170

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 709.91
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.51
Molar Refractivity 194.65

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021