Structure database (LMSD)

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LM IDLMST01080027
Common NameTokorogenin
Systematic Name(25R)-5β-spirostan-1β,2β,3α-triol
Synonyms-
Exact Mass
448.3189 (neutral)    Calculate m/z:
FormulaC27H44O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
AbbrevST 27:2;O5
PubChem CID20841762
InChIKeySRTGQBIWSBCVSM-RXWDRLOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1
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SMILES
C1[C@]2([H])[C@@](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])CC2)CC[C@@H](C)CO6)C)[C@H](O)[C@H](O)[C@H]1O
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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 Atoms32Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
445.45Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.45Molar
Refractivity
123.55