[(10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-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: 162947378
Connections displayed (default: 10).
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| Topological Polar Surface Area | 531.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Inchi Key | NIFMLTJCPJDRJC-CIMVVWNWSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 86.0 |
| Compound Name | [(10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-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 | Isolated from the bark of Psidium guajava (guava). Psidinin C is found in fruits and guava. |
| Exact Mass | 1194.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1194.14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1194.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-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/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2/t25-,27-,33-,34?,44-,46-,47+,48+,55?/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]5[C@@H](OC(=O)C6=CC(=C(C(=C6C7=C(C(=O)C4(C7C(=O)O5)O3)O)O)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)C1=CC(=C(C(=C1)O)O)O)O |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C55H38O31 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all