Structure database (LMSD)

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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
1224.6503 (neutral)    Calculate m/z:
FormulaC59H100O26
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931430
InChIKeyWHXVEDLFJIXPGD-YWCIUARKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C59H100O26/c1-10-31-34(85-59(8,74-9)18-13-24(2)23-75-52-44(69)42(67)39(
64)35(21-60)80-52)20-33-30-12-11-28-19-29(14-16-57(28,6)32(30)15-17-58(31,33)7)7
9-56-51(84-54-46(71)41(66)38(63)26(4)77-54)48(73)50(36(22-61)81-56)83-55-47(72)4
3(68)49(27(5)78-55)82-53-45(70)40(65)37(62)25(3)76-53/h11,24-27,29-56,60-73H,10,
12-23H2,1-9H3/t24-,25?,26?,27?,29+,30-,31+,32+,33+,34+,35?,36?,37+,38+,39-,40?,4
1?,42+,43?,44?,45?,46+,47?,48+,49+,50-,51?,52-,53+,54+,55+,56-,57+,58-,59+/m1/s1
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](CC)[C@@H](O[C@@](OC)(C)CC[C@H](CO[C@@H]3OC(CO)[C@@H](
O)[C@H](O)C3O)C)C[C@@]21[H])[H]
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