Structure Database (LMSD)

Common Name
[Epicatechin-(4beta->8)]5-epicatechin
Systematic Name
Synonyms
LM ID
LMPK12030007
Formula
C90H74O36
Exact Mass
Calculate m/z
1730.39599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

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

Other Databases

KEGG ID
C10222
HMDB ID
HMDB0037658
CHEBI ID
81230
PubChem CID
16129623

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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Updated at
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