Structure Database (LMSD)

Common Name
Isochamaejasmin
Systematic Name
Synonyms
  • 3,3''-binaringenin
LM ID
LMPK12040001
Status
Active
Exact Mass
Calculate m/z
542.1213
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)
RNQBLQALVMHBKH-SQYWJIFTSA-N
InChi (Click to copy)
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=CC=3)[C@@]([H])([C@]3([H])C(=O)C4=C(O)C=C(O)C=C4O[C@H]3C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 460.74
Topological Polar Surface Area 178.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.49
Molar Refractivity 138.14

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Created at
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Updated at
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