Structure Database (LMSD)

Common Name
Kandelin A-1
Systematic Name
Synonyms
  • Cinchonain-1a-(4beta->8)-catechin
LM ID
LMPK12030013
Status
Active
Exact Mass
Calculate m/z
740.174125
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)
NWZBNZUABGSPSN-ZBBQFUFDSA-N
InChi (Click to copy)
InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
SMILES (Click to copy)
C12OC(=O)C[C@H](C3C=C(O)C(O)=CC=3)C=1C1O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=1C(O)=C2

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 8
Aromatic Rings 5
Rotatable Bonds 4
Van der Waals Molecular Volume 619.49
Topological Polar Surface Area 273.50
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 15
logP 4.71
Molar Refractivity 184.61

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Created at
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Updated at
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