Structure Database (LMSD)

Common Name
Parisvanioside C
Systematic Name
(25R)-spirost-7-ene-3β,5α,6β-triol-3-O-α-l-rhamnopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMST01080104
Formula
C39H62O14
Exact Mass
Calculate m/z
754.41396
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)
WAIICBQSNNMBJL-PGFKKBKISA-N
InChi (Click to copy)
InChI=1S/C39H62O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-33(31(45)29(43)25(15-40)51-35)52-34-32(46)30(44)28(42)19(3)49-34/h12,17-20,22-35,40-47H,6-11,13-16H2,1-5H3/t17-,18+,19+,20+,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@@]2(O)[C@@](C)([C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])C3=C[C@H]2O)CC[C@@H](C)CO6)C)C1

Other Databases

PubChem CID
171120934

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 8
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 704.80
Topological Polar Surface Area 225.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 5.34
Molar Refractivity 193.07

Admin

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