Structure Database (LMSD)

Common Name
Asparacosin A
Systematic Name
(25R)-3-dioxo-spirost-5-en-12β,17α-diol
Synonyms
LM ID
LMST01080098
Formula
C27H40O5
Exact Mass
Calculate m/z
444.287575
Sum Composition
ST 27:4;O5
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
Asparagus racemosus (#272846)
Magnoliopsida (#3398)
Spirosteroids and α-glucosidase inhibitory norlignans from Asparagus racemosus Willd. roots.,
Phytochemistry, 2020
Pubmed ID: 32562917

String Representations

InChiKey (Click to copy)
YWWQQPDLTAKFSH-ANLDUCOMSA-N
InChi (Click to copy)
InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@]5(O)[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1)CC[C@@]([H])(C)CO6)C

Other Databases

PubChem CID
11385250

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 440.17
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.44
Molar Refractivity 122.09

Admin

Created at
3rd Nov 2020
Updated at
3rd Nov 2020