Eugenigrandin A
PubChem CID: 44559700
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| Compound Synonyms | Eugenigrandin A, (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-((2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl)-3,18,21,41,43-pentaoxanonacyclo(27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39)hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, CHEMBL508771, 145826-25-1 |
|---|---|
| Topological Polar Surface Area | 566.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Inchi Key | RAGDRWAJGDFGKH-KTHDUAEYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 88.0 |
| Compound Name | Eugenigrandin A |
| Description | Eugenigrandin a is a member of the class of compounds known as complex tannins. Complex tannins are tannins made of a catechin bound to a gallotannin or elagitannin. Eugenigrandin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Eugenigrandin a can be found in guava, which makes eugenigrandin a a potential biomarker for the consumption of this food product. |
| Exact Mass | 1222.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1222.13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1222.9 |
| Database Name | fooddb_chem_all;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2/t21-,22+,31-,47+,49-,50+,51-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C56H38O32 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all