Structure Database (LMSD)

O HO H HO HO H H H O
Common Name
Epimetagenin
Systematic Name
(25R)-5β-spirostan-2β,3α,11α-triol
Synonyms
LM ID
LMST01080028
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
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)
RYCUBFVMMAWZKH-AYYTVHOKSA-N
InChi (Click to copy)
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
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])CC[C@]2([H])C[C@H](O)[C@H]1O)CC[C@@H](C)CO6)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Metanarthecium luteoviride (#1112727)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

PubChem CID
52931441

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 445.45
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.45
Molar Refractivity 123.55

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Created at
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Updated at
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