Structure Database (LMSD)

H H H O O H O H
Common Name
Asparacemosone D
Systematic Name
(25R)-3-oxo-21-nor-spirost-5-ene
Synonyms
LM ID
LMST01080100
Formula
C26H38O3
Exact Mass
Calculate m/z
398.282095
Sum Composition
ST 26:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
ZUSMNHMTQWISJU-RFRPDNFGSA-N
InChi (Click to copy)
InChI=1S/C26H38O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h12,16,19-23H,4-11,13-15H2,1-3H3/t16-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])C[C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1)CC[C@@]([H])(C)CO6

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

Other Databases

PubChem CID
171119330

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 405.29
Topological Polar Surface Area 39.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.53
Molar Refractivity 113.67

Admin

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