Structure Database (LMSD)

Common Name
Parisvanioside A
Systematic Name
(25R)-spirost-6,11-diene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
LM ID
LMST01080102
Formula
C39H58O14
Exact Mass
Calculate m/z
750.38266
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 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)
KGYWHCXOHCJLOI-CSQNHHEASA-N
InChi (Click to copy)
InChI=1S/C39H58O14/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/h8,12-13,18-23,25-34,40-45H,6-7,9-11,14-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,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=C4[C@@]2(C)C1)CC[C@@H](C)CO7)C=C3

Other Databases

PubChem CID
171120932

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 10
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 686.00
Topological Polar Surface Area 207.64
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 6.24
Molar Refractivity 190.77

Admin

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