Structure database (LMSD)

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LM IDLMST05050017
Common NameKurilensoside H
Systematic Name(25S)-3β-(β-D-xylopyranosyloxy)-4β,5β-epoxycholestan-6β,8,15α,16β,26-
pentol
Synonyms(25S)-3-O-(β-D-xylopyranosyl)-4β,5β-epoxycholestan-3β,6β,8,15α,16β,26-
hexol
Exact Mass
614.3666 (neutral)    Calculate m/z:
FormulaC32H54O11
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931571
InChIKeySOVMHZODGWLPJC-MTTQTYBGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22?,23+,24-,25-,26+,27-,28-,29+,30+,31-,32-/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)C[C@@H](O)[C@]32O[C@H]3[C@@H](O[C@H]2[C@@H](O)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 Atoms43Rings6Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
584.69Topological Polar
Surface Area
194.90Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP3.78Molar
Refractivity
158.85