Structure Database (LMSD)

Common Name
Nogiragenin
Systematic Name
(25R)-5β-spirostan-3β,11α-diol
Synonyms
LM ID
LMST01080031
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IVURHZJIYJKPLX-HPVOFZEMSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h15-24,28-29H,5-14H2,1-4H3/t15-,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)C1)CC[C@@H](C)CO6)C

Other Databases

PubChem CID
12313203

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 436.66
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.19
Molar Refractivity 121.65

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Updated at
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