Structure database (LMSD)

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LM IDLMPK13040017
Common NameSennoside B
Systematic Name-
Synonyms-
Exact Mass
862.1957 (neutral)    Calculate m/z:
FormulaC42H38O20
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID91440
KEGG IDC13526
HMDB IDHMDB0002783
InChIKeyIPQVTOJGNYVQEO-AIFLABODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-1
3(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)2
4(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,3
5-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37
-,38-,41-,42-/m1/s1
SMILES[C@]1([H])(C2C=CC=C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O)C=2C(=O)C2C(O)=C
C(C(=O)O)=CC1=2)[C@]1([H])C2C=CC=C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O)C
=2C(=O)C2C(O)=CC(C(=O)O)=CC1=2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings8Aromatic Rings4Rotatable Bonds9
 van der Waals
Molecular Volume
726.24Topological Polar
Surface Area
352.10Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
20
 logP2.34Molar
Refractivity
208.46