Structure Database (LMSD)

Common Name
Isonuatigenin
Systematic Name
22S,25S-Furospirost-5-en-3β,25-diol
Synonyms
LM ID
LMST01090010
Status
Active
Exact Mass
Calculate m/z
430.30831
Formula
C27H42O4
Abbrev
ST 27:3;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furospirostanols and derivatives [ST0109]

String Representations

InChiKey (Click to copy)
NHBDEADLHQSGDF-SGKAZYAESA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(OC[C@](O)(C)CC6)O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)C

References

Reference
Uber saponine der spirostanolreihe-XI: Nuatigenin, ein cholegenin-analogon des Pflanzenreiches
tetrahedron 1964
DOI: 10.1016/S0040-4020(01)93225-9

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum sisymbriifolium (#205582)
Magnoliopsida (#3398)
Uber saponine der spirostanolreihe-XI: Nuatigenin, ein cholegenin-analogon des Pflanzenreiches,
Tetrahedron, 1964

Other Databases

PubChem CID
12311129

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 434.02
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.26
Molar Refractivity 121.70

Admin

Created at
16th Mar 2021
Updated at
16th Mar 2021