(1,16,17,18,21,22,23,34,35,39,39-Undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl) 3,4,5-trihydroxybenzoate
PubChem CID: 131752181
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| Topological Polar Surface Area | 450.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Description | Isolated from pomegranate Punica granatum. Granatin B is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | (1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl) 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | -0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C41H28O27 |
| Inchi Key | OYPBFXPEIVEPRY-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1,16,17,18,21,22,23,34,35,39,39-Undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoic acid |
| Substituent Name | Hydrolyzable tannin, Saccharolipid, Pentacarboxylic acid or derivatives, Galloyl ester, Macrolide, Gallic acid or derivatives, Dihydroxybenzoic acid, 1-benzopyran, Benzopyran, Chromane, Benzoate ester, Pyrogallol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, 1,2-diphenol, Benzoyl, Phenol, Benzenoid, Oxane, Monosaccharide, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Polyol, Lactone, Ketone, Hemiacetal, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, 1,1-diol, Ether, Carboxylic acid derivative, Carbonyl hydrate, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | (1,16,17,18,21,22,23,34,35,39,39-Undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl) 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Exact Mass | 952.082 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 952.082 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 952.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2 |
| Smiles | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all