Structure database (LMSD)

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LM IDLMPR01070059
Common Name19'-Butanoyloxyfucoxanthin
Systematic Name-
Synonyms-
Exact Mass
744.4601 (neutral)    Calculate m/z:
FormulaC46H64O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0057
PubChem CID14160128
InChIKeyNEKQVGDUHFTLGS-MFFPCINUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H64O8/c1-12-17-41(50)52-31-36(24-25-40-42(6,7)28-38(53-35(5)47)29-44
(40,10)51)23-16-21-33(3)19-14-13-18-32(2)20-15-22-34(4)39(49)30-46-43(8,9)26-37(
48)27-45(46,11)54-46/h13-16,18-24,37-38,48,51H,12,17,26-31H2,1-11H3/b14-13+,20-1
5+,21-16+,32-18+,33-19+,34-22+,36-23-/t25?,37-,38-,44+,45+,46-/m0/s1
SMILES[C@@]12(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(CCC)=O)/C=C=C3[C@@](
O)(C)C[C@@H](OC(C)=O)CC3(C)C)O[C@]1(C)C[C@@H](O)CC2(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
805.92Topological Polar
Surface Area
122.66Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP10.73Molar
Refractivity
217.35