Structure Database (LMSD)

Common Name
Pyrrhoxanthin 5,8-furanoxide
Systematic Name
(3S,5R,6S,3'R)-5,8-Epoxy-3'-ethanoyloxy-3-hydroxy-6,7,7',8'-tetradehydro-5,6,7,8-tetrahydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070874
Formula
C39H48O6
Exact Mass
Calculate m/z
612.34509
Status
Active
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
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)
FBTFPENKSFBRHH-SVHHAJEZSA-N
InChi (Click to copy)
InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39+/m0/s1
SMILES (Click to copy)
C1C(C)(C)C2=CC(O[C@]2(C)C[C@H]1O)C1C(=O)O/C(=C\C(\C)=C\C=C\C=C\C=C(\C#CC2=C(C)C[C@@H](OC(=O)C)CC2(C)C)/C)/C=1

Other Databases

PubChem CID
21778311
Carotenoid ID
CA00968

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings
Rotatable Bonds 7
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