[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S,19R)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate
PubChem CID: 162995611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 511.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | WHRSRDKZTDJREL-SFNGOSAXSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Guavin C |
| Heavy Atom Count | 81.0 |
| Compound Name | [(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S,19R)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate |
| Description | Isolated from Psidium guajava (guava). Guavin C is found in fruits and guava. |
| Exact Mass | 1130.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1130.14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1130.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(4S,5S,14R,15S,19R)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3/t23-,24+,29+,32-,39+,41+,43-,44-,51-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1COC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O[C@H]1[C@H]4[C@@H]5[C@@H](C6=C([C@@H]7C8=C(C(=C(C=C8C(=O)O4)O)O)O[C@@]7(C(C6=O)(O)O)O)C(=O)O5)C9=C(C=C(C1=C9O[C@@H]([C@H](C1)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C51H38O30 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all