Structure database (LMSD)

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LM IDLMST01070023
Common NameTrillfurostanoside B
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furost-5,17-dien-7,26,22-trione-3β,5α,6β,26-
tetrahydroxy-3-O-α-l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)]-β-D-
glucopyranoside
Synonyms3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-furost-5,17-dien-7,26,22-trione-3β,5α,6β,26-
tetrol
Exact Mass
1058.4934 (neutral)    Calculate m/z:
FormulaC51H78O23
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyAFGWPJOZVNBZBA-AVGCZSJXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H78O23/c1-19(18-67-46-40(63)39(62)36(59)30(16-52)71-46)7-8-27(54)20(2)33-29(56)15-26-32-25(10-12-51(26,33)6)50(5)11-9-24(13-23(50)14-28(32)55)70-49-45(74-48-42(65)38(61)35(58)22(4)69-48)43(66)44(31(17-53)72-49)73-47-41(64)37(60)34(57)21(3)68-47/h14,19,21-22,24-26,30-32,34-49,52-53,57-66H,7-13,15-18H2,1-6H3/b33-20+/t19-,21+,22+,24+,25+,26+,30-,31-,32-,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(C(=O)C=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)/C(=C(/C(CC[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C)=O)\C)/C(=O)C[C@@]21[H])[H]
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StatusActive
ReferencesFurostanol Saponins from Trillium tschonoskii Promote the Expansion of Human Cord Blood Hematopoietic Stem and Progenitor Cells
J Nat Prod. 2020
DOI: 10.1021/acs.jnatprod.9b01268
PMID: 32870000
Calculated physicochemical properties (?):
 Heavy Atoms74Rings8Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
980.95Topological Polar
Surface Area
376.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
23
 logP4.18Molar
Refractivity
261.61