Structure Database (LMSD)

Common Name
Tilefishxanthin I
Systematic Name
β,ε-Carotene-3,2'-diol
Synonyms
LM ID
LMPR01070907
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Branchiostegus japonicus (#270562)
Actinopteri (#186623)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
CFZGOCBDHAWONT-JKDVTNQHSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-24-36-34(6)27-35(41)28-39(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-25-37-33(5)23-26-38(42)40(37,9)10/h11-25,35,37-38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,29-15+,30-16+,31-19+,32-20+
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)CC1O

Other Databases

PubChem CID
102067307
Carotenoid ID
CA00614

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.98
Molar Refractivity 185.13

Admin

Created at
17th Nov 2021
Updated at
22nd Dec 2021