13-(4-Benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
PubChem CID: 78172774
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| Topological Polar Surface Area | 290.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 50.0 |
| Description | Ellagitanin constituent of Psidium guajava (guava). Guavin B is found in fruits and guava. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C33H26O17 |
| Inchi Key | RPZNIDVYYGUDPA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Substituent Name | Hydrolyzable tannin, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Benzophenone, Diphenylmethane, Gallic acid or derivatives, Alkyl glycoside, Pyrogallol derivative, Phloroglucinol derivative, Benzenetriol, Acetophenone, Aryl ketone, Resorcinol, Phenol ether, 1,2-diphenol, Benzoyl, Phenol, Fatty acyl, Benzenoid, Oxane, Monosaccharide, Dicarboxylic acid or derivatives, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Lactone, Ketone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 13-(4-Benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Kingdom | Organic compounds |
| Exact Mass | 694.117 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 694.117 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 694.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2 |
| Smiles | C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)C4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all