Structure database (LMSD)

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LM IDLMST01130005
Common NameScillaren A
Systematic Name3-O-(4-O-β-D-glucopyranosyl-α-L-rhamnopyranosyl)-3β,14β-dihydroxybufa-4,20,
22-trienolide
SynonymsGlucoproscillaridin A; Scillarenin 3-O-glucosylrhamnoside; Transvaalin
Exact Mass
692.3408 (neutral)    Calculate m/z:
FormulaC36H52O13
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID52931495
KEGG IDC08879
CHEBI ID27831
InChIKeyNXJOCELNFPGKIV-RJFIWVDJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)3
2(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-
4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,
20-,21+,22-,23+,24?,26+,27-,28+,29?,30?,31-,32-,33-,34-,35+,36-/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CCC
2=C[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings7Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
637.65Topological Polar
Surface Area
212.88Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP5.46Molar
Refractivity
177.49