Structure Database (LMSD)

Common Name
Trillfurostanoside G
Systematic Name
26-O-β-D-glucopyranosyl-(25R)-furostan-3β,5α,6β,17α,22α,26-hexahydroxy-3-O-α-l-rhamnopyranosyl-(1-4)-α-l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)]-β-D-glucopyranoside
Synonyms
  • 3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-(25R)-furosta-3beta,5alpha,6beta,17alpha,22alpha,26-hexol
LM ID
LMST01070019
Formula
Exact Mass
Calculate m/z
1244.603735
Status
Active

Classification

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)
UGOIXOPVIZAGKG-WQZKAANRSA-N
InChi (Click to copy)
InChI=1S/C57H96O29/c1-20(19-76-48-40(68)38(66)35(63)29(17-58)81-48)8-13-56(74)24(5)57(75)32(86-56)15-28-26-14-31(60)55(73)16-25(9-11-53(55,6)27(26)10-12-54(28,57)7)80-52-47(85-50-42(70)37(65)34(62)22(3)78-50)44(72)46(30(18-59)82-52)84-51-43(71)39(67)45(23(4)79-51)83-49-41(69)36(64)33(61)21(2)77-49/h20-52,58-75H,8-19H2,1-7H3/t20-,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+,46-,47-,48-,49+,50+,51+,52-,53-,54+,55+,56-,57-/m1/s1
SMILES (Click to copy)
[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@@]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]

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 10
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 1125.97
Topological Polar Surface Area 478.09
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 29
logP 3.89
Molar Refractivity 301.66

Admin

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