Structure Database (LMSD)

Common Name
[Epicatechin-(4beta->8)]5-epicatechin
Systematic Name
Synonyms
LM ID
LMPK12030007
Status
Active
Exact Mass
Calculate m/z
1730.39599
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)
UUOWTYGESRVWCF-WKWFDMPLSA-N
InChi (Click to copy)
InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4[C@H](C5=C(O)C=C(O)C6[C@H](C7=C(O)C=C(O)C8[C@H](C9=C(O)C=C(O)C%10[C@H](C%11=C(O)C=C(O)C%12C[C@@H](O)[C@@H](C%13C=CC(O)=C(O)C=%13)OC=%12%11)[C@@H](O)[C@@H](C%11C=CC(O)=C(O)C=%11)OC=%109)[C@@H](O)[C@@H](C9C=CC(O)=C(O)C=9)OC=87)[C@@H](O)[C@@H](C7C=CC(O)=C(O)C=7)OC=65)[C@@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 126
Rings 18
Aromatic Rings 12
Rotatable Bonds 11
Van der Waals Molecular Volume 1433.68
Topological Polar Surface Area 674.70
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 36
logP 10.51
Molar Refractivity 429.51

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Created at
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Updated at
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