Structure Database (LMSD)

Common Name
Pariposide E
Systematic Name
Stigmasta-5,22E-dien-3β-ol 3-O-β-D-glucopyranosyl-(1-6)-[β-D-glucopyranosyl-(112)]-β-D-glucopyranoside
Synonyms
LM ID
LMST01040279
Formula
C47H78O16
Exact Mass
Calculate m/z
898.52899
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

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)
YFZMUVCBXJEYAF-IRNBMRAHSA-N
InChi (Click to copy)
InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)59-45-42(63-44-41(57)38(54)35(51)32(20-49)61-44)39(55)36(52)33(62-45)21-58-43-40(56)37(53)34(50)31(19-48)60-43/h8-11,22-45,48-57H,7,12-21H2,1-6H3/b9-8+/t23-,24-,25?,26+,27?,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+,47-/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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@H](/C=C/[C@@H](CC)C(C)C)C)CC[C@@]4([H])C3C=C2)C1

Other Databases

PubChem CID
171120929

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 870.50
Topological Polar Surface Area 263.89
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 6.57
Molar Refractivity 235.61

Admin

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