Structure database (LMSD)

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LM IDLMPR01070096
Common NamePhoenicoxanthin/ Adonirubin/ 3-Hydroxycanthaxanthin
Systematic Name-
Synonyms-
Exact Mass
580.3916 (neutral)    Calculate m/z:
FormulaC40H52O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1014
PubChem CID16061231
KEGG IDC15967
CHEBI ID80216
InChIKeyOOUTWVMJGMVRQF-NWYYEFBESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1
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SMILES
[C@H]1(C(=O)C(=C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)C(C)(C)C1)C)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
667.89Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP10.22Molar
Refractivity
184.07