Structure Database (LMSD)

Common Name
Tilefishxanthin II
Systematic Name
3,2'-Dihydroxy-β,ε-caroten-4-one
Synonyms
LM ID
LMPR01070942
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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]

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
CXPJRGGSXNMZEX-ZFWOKMFMSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)40(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)38(43)36(41)27-39(35,7)8/h11-25,34,36-37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+
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/C2C(C)=CCC(O)C2(C)C)=C(C)C(=O)C1O

Other Databases

PubChem CID
102067308
Carotenoid ID
CA00659

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.16
Molar Refractivity 185.52

Admin

Created at
17th Nov 2021
Updated at
12th Jul 2023