Structure Database (LMSD)

Common Name
Pariposide A
Systematic Name
(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
LM ID
LMST01080106
Formula
C39H60O14
Exact Mass
Calculate m/z
752.39831
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)
YNGKHNOQSPLFRE-UZZXZPFFSA-N
InChi (Click to copy)
InChI=1S/C39H60O14/c1-18-6-11-39(46-17-18)19(2)26-22(51-39)14-25-35(26,4)9-8-24-36(5)10-7-21(15-37(36)12-13-38(24,25)53-52-37)48-34-32(30(44)28(42)23(16-40)49-34)50-33-31(45)29(43)27(41)20(3)47-33/h12-13,18-34,40-45H,6-11,14-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-/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)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

Other Databases

PubChem CID
162858942

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 10
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 688.64
Topological Polar Surface Area 207.64
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 6.32
Molar Refractivity 190.80

Admin

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