Structure Database (LMSD)

Common Name
Pyrrhoxanthinol 5,8-furanoxide
Systematic Name
(3S,5R,6S,3'R)-5,8-Epoxy-3,3'-dihydroxy-6,7,7',8'-tetradehydro-5,6,7,8-tetrahydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070866
Formula
C37H46O5
Exact Mass
Calculate m/z
570.334526
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Sarcophyton elegans (#358801)
Anthozoa (#6101)
Carotenoids from the soft coral Sarcophyton elegans,
Vietnam J Chem, 2010
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)
ZXVDYXHNDNZGKI-RDJWZEDXSA-N
InChi (Click to copy)
InChI=1S/C37H46O5/c1-24(15-16-31-26(3)18-27(38)21-35(31,4)5)13-11-9-10-12-14-25(2)17-29-19-30(34(40)41-29)32-20-33-36(6,7)22-28(39)23-37(33,8)42-32/h9-14,17,19-20,27-28,32,38-39H,18,21-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,29-17-/t27-,28+,32?,37-/m1/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](O)CC2(C)C)/C)/C=1

Other Databases

PubChem CID
21778312
Carotenoid ID
CA00967

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 614.13
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 8.27
Molar Refractivity 169.98

Admin

Created at
17th Nov 2021
Updated at
18th Dec 2021