Structure database (LMSD)

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LM IDLMST05050015
Common NameKurilensoside F
Systematic Name(25S)-3β-(2-O-methyl-β-D-xylopyranosyloxy)-cholestan-4β,5α,,8,15α,16β,26-
hexol
Synonyms(25S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-cholestane-3β,4β,5α,8,15α,16β,26-
heptol
Exact Mass
630.3979 (neutral)    Calculate m/z:
FormulaC33H58O11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931569
InChIKeySFKLBZDYZMNXCK-OHVRGURYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22-,23?,24+,25-,26-,27+,28-,29-,30+,31+,32-,33+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)CC[C@@]2(O)[C@@H](O)[C@@H](O[C@H]2[C@@H](OC)C(O)[C@H](O)CO2)C1
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
614.35Topological Polar
Surface Area
191.60Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP4.13Molar
Refractivity
165.09