Structure Database (LMSD)

Common Name
Gazaniaxanthin
Systematic Name
(3R,5'Z)-β,psi-Caroten-3-ol
Synonyms
LM ID
LMPR01070518
Formula
C40H56O
Exact Mass
Calculate m/z
552.433116
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Rosa moschata (#74646)
Magnoliopsida (#3398)
Carotenoid pigments in Rosa mosqueta hips, an alternative carotenoid source for foods.,
J Agric Food Chem, 2000
Pubmed ID: 10725157

String Representations

InChiKey (Click to copy)
ABTRFGSPYXCGMR-KRKGTFTGSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23-,35-24+,36-26+/t38-/m1/s1
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)\CC/C=C(/C)\C)=C(C)C[C@H]1O

Other Databases

PubChem CID
21764388
Carotenoid ID
CA00948

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.03
Molar Refractivity 185.38

Admin

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