Structure database (LMSD)

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LM IDLMST01080034
Common NameConvallagenin A
Systematic Name(25S)-spirostan-1β,3β,5β-triol
Synonyms-
Exact Mass
448.3189 (neutral)    Calculate m/z:
FormulaC27H44O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID441880
KEGG IDC08890
CHEBI ID3862
InChIKeyZUAUXYWVXMTADI-ZRUUGFNHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
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SMILES
C1[C@H](O)C[C@]2(O)[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]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
 logP5.60Molar
Refractivity
123.62