Structure Database (LMSD)

Common Name
Mahuannin D
Systematic Name
Synonyms
  • ent-apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin
LM ID
LMPK12030014
Status
Active
Exact Mass
Calculate m/z
528.142035
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)
BHGCRZWUKWPRDM-TZVIJXGFSA-N
InChi (Click to copy)
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@@]3(OC4C=C(O)C5C[C@@H](O)[C@@H](C6=CC=C(O)C=C6)OC=5C=4[C@H](C3)C=2C(O)=C1)C1C=CC(O)=CC=1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 7
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 444.87
Topological Polar Surface Area 155.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 4.70
Molar Refractivity 137.08

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Created at
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Updated at
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