Trigallic Acid
PubChem CID: 90470472
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| Compound Synonyms | Trigallic Acid, 2131-66-0, m-Trigallic acid, 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid, Metatrigallic acid, 6HV67CW76G, SCHEMBL21584439, CHEBI:184664, BDBM627525, DTXSID501317275, CAA13166, US11793823, Compound 14, Gallic acid, 3-gallate, 3-gallate, Gallic acid, 3-ester with gallic acid, 3-gallate, 3-((3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoyl)oxy)-4,5-dihydroxybenzoic acid, 3-[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid, 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid 5-carboxy-2,3-dihydroxyphenyl ester, 9CI, 3-(3,4-BIS(OXIDANYL)-5-(3,4,5-TRIS(OXIDANYL)PHENYL)CARBONYLOXY-PHENYL)CARBONYLOXY-4,5-BIS(OXIDANYL)BENZOIC ACID, Benzoic acid, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]-, 5-carboxy-2,3-dihydroxyphenyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC(C(C)CC2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Depsides |
| Deep Smiles | O=CcccOC=O)cccO)ccc6)O))O)))))))ccc6)O))O)))))Occcccc6O))O)))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Depsides and depsidones |
| Scaffold Graph Node Level | OC(OC1CCCC(C(O)OC2CCCCC2)C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, P23141, Q6IB77, P0DMM9 |
| Iupac Name | 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid |
| Class | Depsides and depsidones |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H14O13 |
| Scaffold Graph Node Bond Level | O=C(Oc1cccc(C(=O)Oc2ccccc2)c1)c1ccccc1 |
| Inchi Key | QUXNYZHQBWMPNX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | m-Trigallate, 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid 5-carboxy-2,3-dihydroxyphenyl ester, 9ci, Metatrigallic acid, 3-[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoate, m-trigallic acid, trigallic acid, trigallic acid, m- |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOC(c)=O |
| Compound Name | Trigallic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 474.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.043 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 474.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30) |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC3=CC(=CC(=C3O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Depsides and depsidones |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Latifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042053