Structure Database (LMSD)
Common Name
Protometagenin
Systematic Name
(25R)-spirost-4-en-2β,3β,11α-triol
Synonyms
LM ID
LMST01080030
Formula
Exact Mass
Calculate m/z
446.303225
Sum Composition
Status
Active
3D model of Protometagenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Metanarthecium luteoviride
(#1112727)
Magnoliopsida
(#3398)
Steroid saponins,
Phytochemistry, 1982
Phytochemistry, 1982
String Representations
InChiKey (Click to copy)
NYHXCNKVSOIARD-MHJWWLGRSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)23-22(32-27)10-18-17-6-5-16-9-19(28)20(29)11-25(16,3)24(17)21(30)12-26(18,23)4/h9,14-15,17-24,28-30H,5-8,10-13H2,1-4H3/t14-,15+,17+,18+,19-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2=C[C@@H](O)[C@H]1O)CC[C@@H](C)CO6)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
442.81
Topological Polar Surface Area
83.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.37
Molar Refractivity
123.53
Admin
Created at
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Updated at
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