Structure database (LMSD)

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LM IDLMPR01070300
Common Namefucoxanthin (W)
Systematic Name(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,
5',6'-hexahydro-β,β-caroten-3'-yl acetate
Synonyms(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',
6'-hexahydro-β,β-caroten-8-one;(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-
didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-β,β-
carotene; Fucoxanthin
Exact Mass
658.4233 (neutral)    Calculate m/z:
FormulaC42H58O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281239
KEGG IDC08596
CHEBI ID5186
CAYMAN ID13068
InChIKeySJWWTRQNNRNTPU-XJUZQKKNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,
10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-
42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+
,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1
SMILESC(C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C([H])=[C@@]=C1[C@@](O)(C)C[C@@
H](OC(=O)C)CC1(C)C)\C)[C@]12C(C)(C)C[C@H](O)C[C@@]1(C)O2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings3Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
721.78Topological Polar
Surface Area
96.36Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP10.12Molar
Refractivity
196.66