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
884.4770 (neutral)    Calculate m/z:
FormulaC45H72O17
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931425
InChIKeyBCJUWEDZWVPSML-VZWJWCNXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H72O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,28-43,46-55H,6,8-18H2,1-5H3/t19-,21?,23+,24-,25+,26+,28+,29?,30?,31+,32+,33-,34-,35?,36+,37+,38?,39+,40?,41-,42+,43-,44+,45+/m1/s1
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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]3C(=C(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]
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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