Structure Database (LMSD)

Common Name
Pariposide D
Systematic Name
(25R)-spirost-6-ene-3β,17α-diol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
LM ID
LMST01080109
Formula
C39H60O15
Exact Mass
Calculate m/z
768.393225
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)
YNRNLDFFVHYYGI-XQZXXAQBSA-N
InChi (Click to copy)
InChI=1S/C39H60O15/c1-18-6-11-38(47-17-18)20(3)39(46)25(52-38)14-24-35(39,5)10-8-23-34(4)9-7-21(15-36(34)12-13-37(23,24)54-53-36)49-33-31(29(44)27(42)22(16-40)50-33)51-32-30(45)28(43)26(41)19(2)48-32/h12-13,18-33,40-46H,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@]6(O)[C@@]5(C)CC[C@]4([H])[C@@]2(C)C1)CC[C@@H](C)CO7)C=C3

Other Databases

PubChem CID
162855286

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 10
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 697.43
Topological Polar Surface Area 227.87
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 5.72
Molar Refractivity 192.77

Admin

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