Structure database (LMSD)

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LM IDLMST01070012
Common Name-
Systematic Name3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-(25R)-furost-5-en-3β,22,26-triol
Synonyms3-O-(α-l-rhamnopyranosyl-(1-2)-(α-L-rhamnopyranosyl-(1-4))-β-D-
glucopyranosyl)-26-O-(β-D-glucopyranosyl)-(25R)-furost-5-ene-3β,22,26-triol
Exact Mass
1048.5454 (neutral)    Calculate m/z:
FormulaC51H84O22
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931429
InChIKeyLVTJOONKWUXEFR-FZOQZUSUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21?,22?,23?,25+,26-,27+,28+,29+,30?,31?,32+,33+,34+,35-,36?,37?,38+,39?,40+,41+,42+,43-,44?,45-,46?,47?,48-,49+,50+,51-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(C)[C@H](O)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@@](O)(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 Atoms74Rings8Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
1000.02Topological Polar
Surface Area
354.34Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
22
 logP6.24Molar
Refractivity
268.81