Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01080035
Common NameConvallagenin B
Systematic Name(25S)-spirostan-1β,3β,4β,5β-tetrol
Synonyms-
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
AbbrevST 27:2;O6
PubChem CID12303876
InChIKeyFLDVFDQHJBXYFP-PBVSVCIJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
Click to highlight InChI
SMILES
C1[C@H](O)[C@H](O)[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
Click to highlight SMILES
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