(1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.242,45.135,38.135,51.02,20.05,10.011,16.023,28.033,58.034,52.044,49.050,55.041,62]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaene-4,17,22,37,39,53,57,59-octone
PubChem CID: 162821270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 525.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | FBMMPPRXNHNHJR-ZHHLGMFXSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 86.0 |
| Compound Name | (1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.242,45.135,38.135,51.02,20.05,10.011,16.023,28.033,58.034,52.044,49.050,55.041,62]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaene-4,17,22,37,39,53,57,59-octone |
| Description | Tannin derived from the bark of Psidium guajava (guava). Psiguavin is found in fruits and guava. |
| Exact Mass | 1190.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3040.0 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1190.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.242,45.135,38.135,51.02,20.05,10.011,16.023,28.033,58.034,52.044,49.050,55.041,62]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaene-4,17,22,37,39,53,57,59-octone |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C55H34O31/c56-13-6-14(57)24-26-27-30-31(55(47(27)72)46-12(5-20(62)54(46,79)53(78)86-55)41-18(61)1-8(13)42(24)82-41)29-28-25(38(69)40(71)39(29)70)23-11(4-17(60)34(65)37(23)68)49(74)81-19-7-80-48(73)9-2-15(58)32(63)35(66)21(9)22-10(3-16(59)33(64)36(22)67)50(75)83-43(19)45(85-51(28)76)44(26)84-52(30)77/h2-6,18-19,26,31,41,43-46,56-61,63-71,79H,1,7H2/t18-,19+,26-,31+,41+,43+,44-,45-,46+,54+,55-/m0/s1 |
| Smiles | C1[C@@H]([C@H]2C3=CC(=O)[C@]4([C@@H]3[C@]5([C@H]6C7=C(C5=O)[C@@H]([C@@H]([C@@H]8[C@H]9[C@@H](COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O9)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3C3=C(C6=C(C(=C3O)O)O)C(=O)O8)O)O)O)OC7=O)C3=C(C=C(C1=C3O2)O)O)OC4=O)O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C55H34O31 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all