Structure database (LMSD)

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LM IDLMST05050020
Common NameKurilensoside J
Systematic Name3β-(2-O-3β-(2-O-methyl-β-D-xylopyranosyloxy)-24S-(α-L-arabinofuranosyloxy)-
5α-cholestan-4β,6β,15α-triol-β-D-xylopyranosyloxy)-24R-[2-O-methyl-β-D-
xylopyranosyl-(1-5)-α-L-arabinofuranosyloxy]-5α-cholest-22E-en-4β,6α,7α,8,
15β-pentol
Synonyms(24S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-24-O-(α-L-arabinofuranosyl)-5α-
cholestane-3β,4β,6β,15α,24-pentaol
Exact Mass
732.4296 (neutral)    Calculate m/z:
FormulaC37H64O14
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID70699391
InChIKeyKHUZIKFEVDFTLS-ISWDZEJHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H64O14/c1-16(2)22(49-33-29(44)28(43)32(45)51-33)8-7-17(3)18-13-19(38)31-35(18,4)12-10-24-36(5)11-9-23(27(42)25(36)20(39)14-37(24,31)46)50-34-30(47-6)26(41)21(40)15-48-34/h16-34,38-46H,7-15H2,1-6H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26?,27+,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](O[C@@H]5O[C@@H](O)C(O)C5O)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@@H](O)[C@@]2([H])[C@@H](O)[C@@H](O[C@H]2C(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 Atoms51Rings6Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
697.56Topological Polar
Surface Area
232.36Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP4.30Molar
Refractivity
186.93