Structure database (LMSD)

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LM IDLMST01070016
Common NameTrillfurostanoside F
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furost-5,16(17),20(22)-trien-3β,26-diol-3-O-α-
l-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms3-O-(Rhaa1-2Glcb)-26-O-(Glcb)-furosta-5,16(17),20(22)-trien-3β,26-diol
Exact Mass
882.4613 (neutral)    Calculate m/z:
FormulaC45H70O17
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyXFLMDCYEZZFSQF-JVMTZCRMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H70O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,29-30,32-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,29-,30-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/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)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]
Click to highlight SMILES
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 Atoms62Rings8Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
818.79Topological Polar
Surface Area
277.03Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
17
 logP5.42Molar
Refractivity
225.59