Structure Database (LMSD)

Common Name
Trillfurostanoside F
Systematic Name
26-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
Synonyms
  • 3-O-(Rhaa1-2Glcb)-26-O-(Glcb)-furosta-5,16(17),20(22)-trien-3beta,26-diol
LM ID
LMST01070016
Formula
C45H70O17
Exact Mass
Calculate m/z
882.461305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furostanols and derivatives [ST0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trillium tschonoskii (#82502)
Magnoliopsida (#3398)
Furostanol Saponins from Trillium tschonoskii Promote the Expansion of Human Cord Blood Hematopoietic Stem and Progenitor Cells.,
J Nat Prod, 2020
Pubmed ID: 32870000

String Representations

InChiKey (Click to copy)
XFLMDCYEZZFSQF-JVMTZCRMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[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]

Other Databases

PubChem CID
162648826

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 8
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 818.79
Topological Polar Surface Area 277.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 5.42
Molar Refractivity 225.59

Admin

Created at
7th Sep 2020
Updated at
7th Sep 2020