Structure Database (LMSD)

Common Name
Aspacoside D
Systematic Name
(3β, 5β)-pregn-16(17)-en-3-ol-20-one 3-O-α-l-arabinopyranosyl-(1-4)-β-d-glucopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMST02030247
Formula
C38H60O16
Exact Mass
Calculate m/z
772.38814
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)
ANHNEGQWOWTRJZ-WRXPPOFCSA-N
InChi (Click to copy)
InChI=1S/C38H60O16/c1-16(41)20-6-7-21-19-5-4-17-12-18(8-10-37(17,2)22(19)9-11-38(20,21)3)50-36-33(54-35-30(47)28(45)27(44)24(13-39)51-35)31(48)32(25(14-40)52-36)53-34-29(46)26(43)23(42)15-49-34/h6,17-19,21-36,39-40,42-48H,4-5,7-15H2,1-3H3/t17-,18+,19+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(C(=O)C)=CC[C@@]21[H])[H]

Other Databases

PubChem CID
171119325

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 7
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 714.80
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.78
Molar Refractivity 192.92

Admin

Created at
15th Jun 2021
Updated at
25th Oct 2021