Structure database (LMSD)

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LM IDLMST01080013
Common NameAlliogenin
Systematic Name(25R)-spirostan-2α,3β,5α,6β-tetrol
Synonyms-
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID14656689
InChIKeyJASYOPOIUHUBJK-XLYQSDPOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,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(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])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1O)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 Atoms33Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
454.24Topological Polar
Surface Area
103.52Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.85Molar
Refractivity
125.53