Structure database (LMSD)

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LM IDLMST05050033
Common NameHesperuside B
Systematic Name7-O-(6-O-methyl-β-D-galactofuranosyl)-16-O-(3-O-methyl-β-D-galactopyranosyl)-
cholest-8(14)-en-3α,6β,7β,16αtetrol
Synonyms-
Exact Mass
786.4766 (neutral)    Calculate m/z:
FormulaC41H70O14
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID-
InChIKeyNGFVQGAMMXFKFO-YPPQLWNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H70O14/c1-19(2)9-8-10-20(3)29-26(52-39-34(49)37(51-7)31(46)27(17-42)53-39)16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(43)15-24(40)30(45)36(28)55-38-33(48)32(47)35(54-38)25(44)18-50-6/h19-22,24-27,29-39,42-49H,8-18H2,1-7H3/t20-,21-,22+,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+/m1/s1
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SMILES
C1C[C@@H](O)C[C@]2([H])[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H]([C@@H](COC)O)O3)C3=C4C[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](CO)O5)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
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StatusActive
ReferencesThree New Cytotoxic Polyhydroxysteroidal Glycosides From Starfish Craspidaster Hesperus
Mar Drugs 2016
DOI: 10.3390/md14100189
PMID: 27775561
Calculated physicochemical properties (?):
 Heavy Atoms55Rings6Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
764.12Topological Polar
Surface Area
221.36Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
14
 logP5.98Molar
Refractivity
206.29