Structure database (LMSD)

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LM IDLMST01070008
Common Name-
Systematic Name3-O-(Rhaa1-2Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3β,26-diol
Synonyms26-O-β-D-glucopyranosyl-3β,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-α-L-
rhamnopyranosyl(1-2)-β-D-glucopyranoside
Exact Mass
900.5083 (neutral)    Calculate m/z:
FormulaC46H76O17
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931425
InChIKeyHHIYQSYXHCUTOJ-WQLCSDABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H76O17/c1-7-27-30(58-22(3)9-8-21(2)20-57-42-39(55)37(53)34(50)31(18-
47)61-42)17-29-26-11-10-24-16-25(12-14-45(24,5)28(26)13-15-46(27,29)6)60-44-41(3
8(54)35(51)32(19-48)62-44)63-43-40(56)36(52)33(49)23(4)59-43/h10,21,23,25-44,47-
56H,3,7-9,11-20H2,1-2,4-6H3/t21-,23?,25+,26-,27+,28+,29+,30+,31?,32?,33+,34-,35-
,36?,37+,38+,39?,40+,41?,42-,43+,44-,45+,46-/m1/s1
SMILES[C@]12(CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O)[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](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 Atoms63Rings7Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
861.99Topological Polar
Surface Area
273.12Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
17
 logP6.48Molar
Refractivity
233.03