[(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] acetate
PubChem CID: 162897359
Connections displayed (default: 10).
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| Topological Polar Surface Area | 491.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | NCAYOGILTZXFSF-BTMBCJDBSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Guavin D |
| Heavy Atom Count | 80.0 |
| 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] acetate |
| Description | Isolated from leaves of Psidium guajava (guava). Guavin D is found in fruits and guava. |
| Exact Mass | 1114.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1114.15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1114.8 |
| 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] acetate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3/t24-,25+,30+,33-,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 |
| Xlogp | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C51H38O29 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all