Structure database (LMSD)

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LM IDLMST01070017
Common NameTrillfurostanoside H
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furostan-3β,5α,6β,17α,22α,26-hexahydroxy-3-O-
α-l-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms3-O-Rhaa1-2)Glcb-(25R)-furosta-3β,5α,6β,17α,22α,26-hexol
Exact Mass
952.4879 (neutral)    Calculate m/z:
FormulaC45H76O21
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyNRPGOTCJRZRTFV-YRDIWXACSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H76O21/c1-18(17-60-38-35(55)33(53)30(50)25(15-46)63-38)6-11-44(58)20(3)45(59)28(66-44)13-24-22-12-27(48)43(57)14-21(7-9-41(43,4)23(22)8-10-42(24,45)5)62-40-37(34(54)31(51)26(16-47)64-40)65-39-36(56)32(52)29(49)19(2)61-39/h18-40,46-59H,6-17H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45-/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](CO)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 Atoms66Rings8Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
872.77Topological Polar
Surface Area
356.11Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
21
 logP3.32Molar
Refractivity
234.10