[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 157009963
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1100.0 |
|---|---|
| Hydrogen Bond Donor Count | 36.0 |
| Inchi Key | VIYPHOKMSVCJRH-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 168.0 |
| Compound Name | [3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate |
| Description | Oenothein a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oenothein a can be found in evening primrose, which makes oenothein a a potential biomarker for the consumption of this food product. |
| Exact Mass | 2353.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2352.23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5480.0 |
| Hydrogen Bond Acceptor Count | 66.0 |
| Molecular Weight | 2353.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2 |
| Smiles | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C7C(C(C(O6)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C2C(=C9)C(=O)OCC3C(C(C(C(O3)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C3O)O)O)OC3=C(C(=C5C(=C3)C(=O)O7)O)O)O)OC(=O)C3=CC(=C(C(=C32)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C102H72O66 |
- 1. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all