Structure Database (LMSD)

Common Name
Parisvanioside E
Systematic Name
26-O-β-d-glucopyranosyl-(25R)-3β,22α,26-trihydroxyfurost-5,7-dien- 3-O-α-l-rhamnopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMST01070024
Formula
C45H72O18
Exact Mass
Calculate m/z
900.47187
Status
Active
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
Paris vaniotii (#374967)
Magnoliopsida (#3398)
Parisvaniosides A-E, five new steroidal saponins from Paris vaniotii,
Steroids, 2021
Pubmed ID: 34896125

String Representations

InChiKey (Click to copy)
TUILFQMGHQOVIW-PTBRMSFESA-N
InChi (Click to copy)
InChI=1S/C45H72O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6-7,19-21,23,25-42,46-56H,8-18H2,1-5H3/t19-,20+,21+,23+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
SMILES (Click to copy)
C1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@@](CC[C@@H](C)CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@@H](CO)O6)(O[C@H]5C[C@@]4([H])C3=CC=2)O)C)C1

Other Databases

PubChem CID
171120936

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 8
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 841.12
Topological Polar Surface Area 295.42
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 5.10
Molar Refractivity 228.20

Admin

Created at
14th Dec 2021
Updated at
14th Dec 2021