Structure database (LMSD)

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LM IDLMST05050014
Common NameKurilensoside E
Systematic Name(25S)-3β-(2-O-methyl-β-D-xylopyranosyloxy)-5α-cholestan-4β,8,15α,16β,26-
pentol
Synonyms(25S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-5α-cholestane-3β,4β,8,15α,16β,26-
hexol
Exact Mass
614.4030 (neutral)    Calculate m/z:
FormulaC33H58O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931568
InChIKeyQBIRGSQUIWXGOQ-HABUKRPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)23-26(38)27(39)29-32(23,4)13-11-22-31(3)12-10-21(24(36)19(31)9-14-33(22,29)40)43-30-28(41-5)25(37)20(35)16-42-30/h17-30,34-40H,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([H])[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 Atoms43Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
605.56Topological Polar
Surface Area
171.37Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP4.73Molar
Refractivity
163.12