Structure Database (LMSD)

Common Name
Pariposide B
Systematic Name
(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1-4)-α-L-Apiofuranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
LM ID
LMST01080108
Formula
C44H68O18
Exact Mass
Calculate m/z
884.44057
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paris polyphylla var. yunnanensis (#221260)
Magnoliopsida (#3398)
Parisvaniosides A-E, five new steroidal saponins from Paris vaniotii,
Steroids, 2021
Pubmed ID: 34896125

String Representations

InChiKey (Click to copy)
GQUYKBYGBHOYJR-PXDMJJKMSA-N
InChi (Click to copy)
InChI=1S/C44H68O18/c1-20-6-11-44(54-17-20)21(2)28-24(60-44)14-27-39(28,4)9-8-26-40(5)10-7-23(15-42(40)12-13-43(26,27)62-61-42)56-37-34(59-36-31(49)30(48)29(47)22(3)55-36)32(50)33(25(16-45)57-37)58-38-35(51)41(52,18-46)19-53-38/h12-13,20-38,45-52H,6-11,14-19H2,1-5H3/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-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@@]34OO[C@]5([C@]6([H])C[C@@H]7O[C@@]8([C@@H](C)[C@@H]7[C@@]6(C)CC[C@]5([H])[C@@]3(C)CC2)CC[C@@H](C)CO8)C=C4)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H]1O)[C@H]1[C@H](O)[C@@](CO)(O)CO1

Other Databases

PubChem CID
171120928

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 11
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 797.94
Topological Polar Surface Area 268.63
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 6.21
Molar Refractivity 219.96

Admin

Created at
15th Dec 2021
Updated at
15th Dec 2021