Structure database (LMSD)

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LM IDLMST05050016
Common NameKurilensoside G
Systematic Name(25S)-3β-(β-D-xylopyranosyloxy)-cholest-5-en-4β,5α,,8,15α,16β,26-pentol
Synonyms(25S)-3-O-(β-D-xylopyranosyl)-cholest-5-en-3β,4β,8,15α,16β,26-hexol
Exact Mass
598.3717 (neutral)    Calculate m/z:
FormulaC32H54O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931570
InChIKeyBAPIUISJCSENCQ-IMMOWDRRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,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)CC=C2[C@@H](O)[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 Atoms42Rings5Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
585.62Topological Polar
Surface Area
182.37Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
10
 logP4.00Molar
Refractivity
158.31