Structure Database (LMSD)

Common Name
Sennoside B
Systematic Name
Synonyms
LM ID
LMPK13040017
Status
Active
Exact Mass
Calculate m/z
862.19565
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IPQVTOJGNYVQEO-AIFLABODSA-N
InChi (Click to copy)
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(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)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
SMILES (Click to copy)
[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)[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

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 8
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 726.24
Topological Polar Surface Area 352.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.34
Molar Refractivity 208.46

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Created at
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Updated at
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