Structure database (LMSD)

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LM IDLMST01080019
Common NameNeotigogenin
Systematic Name(25S)-5α-spirostan-3β-ol
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID12304433
KEGG IDC16819
HMDB IDHMDB0030047
CHEBI ID80752
InChIKeyGMBQZIIUCVWOCD-PUHUBZITSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
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SMILES
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[C@@]2([H])C[C@@H](O)C1)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 Atoms30Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
427.87Topological Polar
Surface Area
42.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.94Molar
Refractivity
119.75