Structure database (LMSD)

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LM IDLMST01080028
Common NameEpimetagenin
Systematic Name(25R)-5β-spirostan-2β,3α,11α-triol
Synonyms-
Exact Mass
448.3189 (neutral)    Calculate m/z:
FormulaC27H44O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
AbbrevST 27:2;O5
PubChem CID52931441
InChIKeyRYCUBFVMMAWZKH-AYYTVHOKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O5/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/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
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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])CC[C@]2([H])C[C@H](O)[C@H]1O)CC[C@@H](C)CO6)C
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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
445.45Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.45Molar
Refractivity
123.55