Structure database (LMSD)

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LM IDLMST01070020
Common NameTrillfurostanoside A
Systematic Name26-O-β-D-glucopyranosyl-(25R)-furost-17-en-16,22-dione-3β,5α,6β,26-
tetrahydroxy-3-O-α-l-rhamnopyranosyl-(1-4)-α-l-rhamnopyranosyl-(1-4)-[α-l-
rhamnopyranosyl-(1-2)]-β-D-glucopyranoside
Synonyms3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-(25R)-furost-5en,26,22-dione-3β,5α,6β,26-
tetrol
Exact Mass
1224.5775 (neutral)    Calculate m/z:
FormulaC57H92O28
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID-
InChIKeyANSRILXVZQLJPD-SYAAVTRTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C57H92O28/c1-20(19-76-50-42(70)40(68)37(65)31(17-58)81-50)8-9-29(60)21(2)34-30(61)15-28-26-14-33(62)57(75)16-25(10-13-56(57,7)27(26)11-12-55(28,34)6)80-54-49(85-52-44(72)39(67)36(64)23(4)78-52)46(74)48(32(18-59)82-54)84-53-45(73)41(69)47(24(5)79-53)83-51-43(71)38(66)35(63)22(3)77-51/h20,22-28,31-33,35-54,58-59,62-75H,8-19H2,1-7H3/b34-21+/t20-,22+,23+,24+,25+,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54-,55+,56-,57+/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]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)/C(=C(/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 Atoms85Rings9Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
1121.62Topological Polar
Surface Area
460.47Hydrogen
Bond Donors
16Hydrogen
Bond Acceptors
28
 logP4.03Molar
Refractivity
298.90