Structure database (LMSD)

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LM IDLMPR01070263
Common NameAstaxanthin (W)
Systematic Name-
Synonyms-
Exact Mass
596.3866 (neutral)    Calculate m/z:
FormulaC40H52O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281224
KEGG IDC08580
HMDB IDHMDB0002204
CAYMAN ID70685
InChIKeyMQZIGYBFDRPAKN-UWFIBFSHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-
11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36
,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,
30-20+/t35-,36-/m0/s1
SMILESC1(/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)C([C@@H](O)CC2(C)
C)=O)=C(C)C([C@@H](O)CC1(C)C)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
676.68Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP9.48Molar
Refractivity
185.98