LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

Main

Classification

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

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

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