[(10R,11R)-10-[(4S,5S,14R,15S,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-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
PubChem CID: 21629804
Connections displayed (default: 10).
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| Topological Polar Surface Area | 551.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Inchi Key | DOMGXWDOTMOBEH-IFNRHMFZSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 88.0 |
| Compound Name | [(10R,11R)-10-[(4S,5S,14R,15S,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-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 |
| Description | A tannin constituent of the leaf of Psidium guajava (guava). Guavin A is found in fruits and guava. |
| Exact Mass | 1224.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2770.0 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1224.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(10R,11R)-10-[(4S,5S,14R,15S,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-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 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2/t27-,28+,33+,36-,43+,45+,47-,48-,56-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]4[C@@H](OC(=O)C5=CC(=C(C6=C5[C@H]7C(=C3C(=O)C([C@]7(O6)O)(O)O)C(=O)O4)O)O)[C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C56H40O32 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all