Structure Database (LMSD)

Common Name
Nuatigenin
Systematic Name
22S,25S-furospirost-5-en-3β,26-diol
Synonyms
LM ID
LMST01090001
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)
NELZMZLNTYWIPD-MLBSDYKWSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)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(O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)CC[C@](CO)(C)O6)C

References

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

KEGG ID
C04715
CHEBI ID
15574
PubChem CID
440453

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
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

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Updated at
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