[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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
PubChem CID: 162963592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 566.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Inchi Key | QJOSZTCZZUNIRY-WLVQCKIMSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Guajavin A |
| Heavy Atom Count | 88.0 |
| Compound Name | [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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 |
| Description | Constituent of the bark of Psidium guajava (guava). Guajavin 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 | 2540.0 |
| 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 | 7.0 |
| Iupac Name | [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C56H40O32/c57-17-9-18(58)31(48-13(17)5-26(66)47(85-48)11-1-19(59)36(67)20(60)2-11)34-33-35-32(44(75)46(77)45(33)76)30-16(8-25(65)40(71)43(30)74)55(81)88-51(50(34)87-56(35)82)49-27(84-52(78)12-3-21(61)37(68)22(62)4-12)10-83-53(79)14-6-23(63)38(69)41(72)28(14)29-15(54(80)86-49)7-24(64)39(70)42(29)73/h1-4,6-9,26-27,34,47,49-51,57-77H,5,10H2/t26-,27+,34-,47+,49+,50-,51-/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(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)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)O |
| Xlogp | 2.9 |
| 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