Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05050010
Common NameEvasterioside E
Systematic Name3β,24S-di-(β-D-xylopyranosyloxy)-5-α-cholestan-6β,8,15α-triol
Synonyms(20R,24S)-3,24-di-O-(β-D-xylopyranosyl)-cholest-4-ene-3β,6β,8,15α,24-pentaol
Exact Mass
716.4347 (neutral)    Calculate m/z:
FormulaC37H64O13
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931561
InChIKeyRUJMEHNWWBTFFU-WHZHDLEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,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]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@@H](O)[C@@]2([H])C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1
Click to highlight SMILES
StatusActive
ReferencesSteroid Compounds From Two Pacific Starfish of the Genus Evasterias
Biorog. Khim. 2009
DOI: 10.1134/s1068162009010166
PMID: 19377532


Marine 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 Atoms50Rings6Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
688.77Topological Polar
Surface Area
223.13Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP4.72Molar
Refractivity
185.60