Structure database (LMSD)

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LM IDLMST01070015
Common NameTrillfurostanoside E
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furost-5,16(17),20(22)-trien-3β,26-diol-3-O-α-
l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)]-β-D-glucopyranoside
Synonyms3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-furosta-5,16(17),20(22)-trien-3β,26-
diol
Exact Mass
1028.5192 (neutral)    Calculate m/z:
FormulaC51H80O21
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyJEHNFGITDKMNCQ-KNPFTWAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H80O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,31-32,34-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,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(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]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)C3C(=C(CC[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C)OC=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 Atoms72Rings9Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
945.39Topological Polar
Surface Area
338.02Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
21
 logP5.71Molar
Refractivity
259.37