Structure Database (LMSD)

Common Name
Gallocatechin-(4alpha->8)-epigallocatechin
Systematic Name
Synonyms
LM ID
LMPK12030010
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
Status
Curated
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)
RTEDIEITOBJPNI-MMKMIGCXSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](C3=C(O)C=C(O)C4C[C@@H](O)[C@@H](C5C=C(O)C(O)=C(O)C=5)OC=43)C=2C(O)=C1

Other Databases

KEGG ID
C10227
CHEBI ID
5270
PubChem CID
442682

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 6
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 501.18
Topological Polar Surface Area 265.36
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 14
logP 2.98
Molar Refractivity 147.74

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Updated at
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