Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01080030
Common NameProtometagenin
Systematic Name(25R)-spirost-4-en-2β,3β,11α-triol
Synonyms-
Exact Mass
446.3032 (neutral)    Calculate m/z:
FormulaC27H42O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931442
InChIKeyNYHXCNKVSOIARD-MHJWWLGRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
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
Click to highlight SMILES
StatusActive
ReferencesSTEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
442.81Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.37Molar
Refractivity
123.53