Structure database (LMSD)

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LM IDLMPR01070056
Common Name19'-Hexanoyloxyfucoxanthin
Systematic Name-
Synonyms-
Exact Mass
772.4914 (neutral)    Calculate m/z:
FormulaC48H68O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0054
PubChem CID6443044
InChIKeyAJKIHQWOELANGE-QICHPRPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49
)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)
28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15
+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/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(CCCCC)=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 Atoms56Rings3Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
840.52Topological Polar
Surface Area
122.66Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP11.51Molar
Refractivity
226.58