Structure database (LMSD)

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LM IDLMST01070018
Common NameTrillfurostanoside I
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furost-5-en-3β,17α,22α,26-tetrahydroxy-3-O-α-l-
rhamnopyranosyl-(1-2)-[β-D-glucopyranosyl-(1-6)]-O-β-D-glucopyranoside
Synonyms3-O-(Rhaa1-2)-(Glcb1-6)-Glcb)-26-O-(Glcb)-(25R)-furosta-3β,5α,6β,17α,22α,26-
tetrol
Exact Mass
1080.5353 (neutral)    Calculate m/z:
FormulaC51H84O24
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyOHPMCOUIYISHCB-KHPIDDNSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H84O24/c1-20(18-67-44-40(62)37(59)33(55)28(16-52)71-44)8-13-50(65)22(3)51(66)31(75-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,51)5)70-47-43(74-46-42(64)36(58)32(54)21(2)69-46)39(61)35(57)30(73-47)19-68-45-41(63)38(60)34(56)29(17-53)72-45/h6,20-22,24-47,52-66H,7-19H2,1-5H3/t20-,21+,22-,24+,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]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](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]3(O)[C@@H]([C@@](O)(CC[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C)O[C@H]3C[C@@]21[H])C)[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 Atoms75Rings9Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
987.94Topological Polar
Surface Area
396.87Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
24
 logP4.12Molar
Refractivity
265.88