LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Parisvanioside B

Systematic Name

(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)- β-D-glucopyranoside

Synonyms

LM ID

LMST01080103

Formula

C₄₅H₇₀O₁₈

Exact Mass

Calculate m/z

898.45622

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SNESFABQMIVEGH-MSOQCQJDSA-N

InChi (Click to copy)

InChI=1S/C45H70O18/c1-19-7-12-45(54-18-19)20(2)28-24(61-45)15-27-41(28,5)10-9-26-42(6)11-8-23(16-43(42)13-14-44(26,27)63-62-43)57-40-37(60-39-34(52)32(50)30(48)22(4)56-39)35(53)36(25(17-46)58-40)59-38-33(51)31(49)29(47)21(3)55-38/h13-14,19-40,46-53H,7-12,15-18H2,1-6H3/t19-,20+,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-/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]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](CO)O2)C[C@@]23OO[C@]4([C@]5([H])C[C@@H]6O[C@@]7([C@@H](C)[C@@H]6[C@@]5(C)CC[C@]4([H])[C@@]2(C)C1)CC[C@@H](C)CO7)C=C3

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

171120933

Calculated Physicochemical Properties

Heavy Atoms 63

Rings 11

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 815.24

Topological Polar Surface Area 268.63

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 18

logP 6.60

Molar Refractivity 224.58

Admin

Created at

14th Dec 2021

Updated at