Structure Database (LMSD)

Common Name
Aspacoside E
Systematic Name
5β-pregn-20-ene-3,16-diol-22-one 3-O-α-l-rhamnopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMST02030248
Formula
C34H52O12
Exact Mass
Calculate m/z
652.34588
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagus cochinchinensis (#100514)
Magnoliopsida (#3398)
C21, C22 pregnane glycosides and cytotoxic C27 spriostanol steroids from Asparagus cochinchinesis.,
Steroids, 2021
Pubmed ID: 34102197

String Representations

InChiKey (Click to copy)
IRTPXEYJPYKKEJ-FGQVTRTDSA-N
InChi (Click to copy)
InChI=1S/C34H52O12/c1-14-23-21(44-30(14)41)12-20-18-6-5-16-11-17(7-9-33(16,3)19(18)8-10-34(20,23)4)43-32-29(27(39)25(37)22(13-35)45-32)46-31-28(40)26(38)24(36)15(2)42-31/h15-29,31-32,35-40H,1,5-13H2,2-4H3/t15-,16+,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,34-/m0/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]3([H])C(=C)C(=O)O[C@@]3([H])C[C@@]21[H])[H]

Other Databases

PubChem CID
171119326

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 7
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 610.44
Topological Polar Surface Area 190.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.50
Molar Refractivity 166.12

Admin

Created at
15th Jun 2021
Updated at
15th Jun 2021