Pterocarinin A
PubChem CID: 14731325
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| Compound Synonyms | Pterocarinin A, (10-(2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-11-yl) 3,4,5-trihydroxybenzoate, [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate, 124960-53-8 |
|---|---|
| Topological Polar Surface Area | 525.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 76.0 |
| Description | Pterocarinin a is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Pterocarinin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pterocarinin a can be found in cloves, which makes pterocarinin a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C46H36O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXOYSAZBVCZIGP-UHFFFAOYSA-N |
| Fcsp3 | 0.2391304347826087 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Pterocarinin A |
| Compound Name | Pterocarinin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1068.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1068.13 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1068.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.930742063157896 |
| Inchi | InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2 |
| Smiles | C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all