Structure Database (LMSD)

Common Name
Loroxanthin decenoate
Systematic Name
(3R,3'R,6'R)-19-Dec-2-enoyloxy-β,ε-carotene-3,3'-diol
Synonyms
LM ID
LMPR01070917
Formula
C50H72O4
Exact Mass
Calculate m/z
736.543061
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
Tetraselmis (#3164)
Chlorodendrophyceae (#1524962)
OCCURRENCE OF LOROXANTHIN, LOROXANTHIN DECENOATE, AND LOROXANTHIN DODECENOATE IN TETRASELMIS SPECIES (PRASINOPHYCEAE, CHLOROPHYTA)(1).,
J Phycol, 2009
Pubmed ID: 27033815

String Representations

InChiKey (Click to copy)
GHKJJUCQVSCWKQ-ZASBTPHMSA-N
InChi (Click to copy)
InChI=1S/C50H72O4/c1-11-12-13-14-15-16-17-28-48(53)54-37-43(30-32-47-42(6)34-45(52)36-50(47,9)10)27-21-26-39(3)23-19-18-22-38(2)24-20-25-40(4)29-31-46-41(5)33-44(51)35-49(46,7)8/h17-33,44-46,51-52H,11-16,34-37H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,31-29+,32-30+,38-22+,39-23+,40-25+,43-27-/t44-,45+,46?/m0/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/COC(=O)/C=C/CCCCCCC)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C)=C[C@H](O)CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
163057379
Carotenoid ID
CA00619

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 849.68
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 13.70
Molar Refractivity 233.42

Admin

Created at
17th Nov 2021
Updated at
26th Dec 2021