Structure Database (LMSD)

Common Name
Moraxanthin
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-19-hexanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5'-diol
Synonyms
LM ID
LMPR01070750
Formula
C48H68O7
Exact Mass
Calculate m/z
756.496506
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
Chloromorum sp. toxicum (#299907)
The new carotenoid pigment moraxanthin is associated with toxic microalgae.,
Mar Drugs, 2011
Pubmed ID: 21566797

String Representations

InChiKey (Click to copy)
XNLLRNUICIWXHD-YIFDBBORSA-N
InChi (Click to copy)
InChI=1S/C48H68O7/c1-12-13-14-25-43(51)53-34-39(28-29-48-45(8,9)30-40(50)31-47(48,11)55-48)24-18-23-36(3)20-16-15-19-35(2)21-17-22-37(4)26-27-42-44(6,7)32-41(54-38(5)49)33-46(42,10)52/h15-24,26,28-29,40-41,50,52H,12-14,25,30-34H2,1-11H3/b16-15+,21-17+,23-18+,29-28+,35-19+,36-20+,37-22+,39-24-/t27-,40-,41-,46+,47+,48-/m0/s1
SMILES (Click to copy)
C(=C/C(/COC(CCCCC)=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@]=C1C(C)(C)C[C@H](OC(=O)C)C[C@@]1(C)O)\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

Other Databases

Carotenoid ID
CA00448

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 831.73
Topological Polar Surface Area 105.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.11
Molar Refractivity 226.10

Admin

Created at
17th Nov 2021
Updated at
10th Dec 2021