Structure database (LMSD)

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LM IDLMST01130006
Common Namehellebrin
Systematic Name3β-(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyloxy)-5,14-dihydroxy-19-
oxo-5β-bufa-20,22-dienolide
SynonymsHellebrigenin 3-O-glucosylrhamnoside; Hellebrin
Exact Mass
724.3306 (neutral)    Calculate m/z:
FormulaC36H52O15
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID10439890
KEGG IDC08868
CHEBI ID28271
InChIKeyDCSLTSSPIJWEJN-UVOXVOIDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)3
1(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)2
2(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,
20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
SMILESC1[C@@]2(C=O)[C@](O)(CCC3[C@]2([H])CC[C@]2(C)[C@@]([H])(C4C=CC(=O)OC=4)CC[C@]32O
)C[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3
O)[C@H](C)O2)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings7Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
655.23Topological Polar
Surface Area
250.18Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP4.12Molar
Refractivity
179.87