Structure Database (LMSD)

Common Name
Guibourtinidol-(4alpha->6)-catechin
Systematic Name
Synonyms
LM ID
LMPK12030012
Formula
C30H26O10
Exact Mass
Calculate m/z
546.1526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vachellia luederitzii (#205074)
Magnoliopsida (#3398)
Biflavanoid proguibourtinidin carboxylic acids and their biflavanoid homologues from Acacia luederitzii,
Phytochemistry, 1985

String Representations

InChiKey (Click to copy)
KTNXYFUXAOFFIX-ITWKGUDMSA-N
InChi (Click to copy)
InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=2C(O)=C1[C@H]1C2C=CC(O)=CC=2O[C@H](C2C=CC(O)=CC=2)[C@H]1O

Other Databases

KEGG ID
C10231
CHEBI ID
5570
PubChem CID
42607507

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 466.02
Topological Polar Surface Area 184.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 10
logP 4.16
Molar Refractivity 141.08

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Created at
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Updated at
9th May 2022