Structure database (LMSD)

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LM IDLMST01070022
Common NameTrillfurostanoside D
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furosta-16,22-dione-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)-furosta-26,22-dione-3β,5α,6β,26-tetrol
Exact Mass
1080.5353 (neutral)    Calculate m/z:
FormulaC51H84O24
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyIWJRJSUHDOUYFJ-HCJOXWQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H84O24/c1-19(18-68-45-39(63)38(62)35(59)29(16-52)72-45)7-8-27(54)20(2)32-28(55)14-26-24-13-31(56)51(67)15-23(9-12-50(51,6)25(24)10-11-49(26,32)5)71-48-44(75-47-41(65)37(61)34(58)22(4)70-47)42(66)43(30(17-53)73-48)74-46-40(64)36(60)33(57)21(3)69-46/h19-26,29-48,52-53,56-67H,7-18H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,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(C[C@@H](O)[C@@]3(O)C[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@@H]([C@@H](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 Atoms75Rings8Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
997.66Topological Polar
Surface Area
399.48Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
24
 logP3.68Molar
Refractivity
265.07