Structure Database (LMSD)

Common Name
Cyclopyrrhoxanthin
Systematic Name
(3S,5R,6R,3'R)-3,6-Epoxy-3'-ethanoyloxy-5-hydroxy-7',8'-didehydro-5,6-dihydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070873
Formula
C39H48O6
Exact Mass
Calculate m/z
612.34509
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
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
Corbicula japonica (#141464)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688

String Representations

InChiKey (Click to copy)
GRBTZPLUNSWVPO-YOZNXODWSA-N
InChi (Click to copy)
InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33+,38-,39-/m1/s1
SMILES (Click to copy)

Other Databases

PubChem CID
11563469
Carotenoid ID
CA00982

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 654.88
Topological Polar Surface Area 86.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 8.84
Molar Refractivity 179.53

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021