Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01070013
Common Name-
Systematic Name3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22R-methoxy-(25R)-furost-5-en-
3β,26-diol
Synonyms26-O-β-D-glucopyranosyl-22R-methoxyl-(25R)-furost-5-en-3β,26-diol 3-O-α-L-
rhamnopyranosyl-(1-2)-O-{[R-L-rhamnopyranosyl-(1-4)]-O-[α-L-rhamnopyranosyl-(1-
4)]}-β-D-glucopyranoside
Exact Mass
1208.6190 (neutral)    Calculate m/z:
FormulaC58H96O26
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931430
InChIKeyQOMDDBWJPPDIMF-AGYQFIKWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22-,23?,24?,25?,26?,28+,29-,30+,31+,32+,33?,34?,35+,36+,37+,38-,39?,40?,41+,42?,43?,44?,45+,46?,47+,48+,49-,50?,51-,52+,53+,54+,55-,56+,57+,58-/m1/s1
Click to highlight InChI
SMILES
[C@]12(CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(C)[C@H](O[C@@H]6OC(C)[C@H](O)C(O)[C@H]6O)C(O)[C@H]5O)[C@H](O)C4O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3C([C@@](OC)(CC[C@H](CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C)O[C@H]3C[C@@]21[H])C)[H]
Click to highlight SMILES
StatusActive
ReferencesThe Dioscorea genus: a review of bioactive steroid saponins
Marc Sautour, Anne-Claire Mitaine-Offer and Marie-Aleth Lacaille-Dubois
J Nat Med (2007) 61:91-101
Calculated physicochemical properties (?):
 Heavy Atoms85Rings9Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
1143.92Topological Polar
Surface Area
404.33Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
26
 logP7.18Molar
Refractivity
307.38