Oenotherin
PubChem CID: 16133867
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| Compound Synonyms | Oenotherin |
|---|---|
| Topological Polar Surface Area | 1110.0 |
| Hydrogen Bond Donor Count | 35.0 |
| Heavy Atom Count | 169.0 |
| Description | Oenotherin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oenotherin can be found in evening primrose, which makes oenotherin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5740.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(10R,11S,12R,15R)-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-[[(11R,14R,25S,39R,42R,59R,60S,64R,65S)-4,5,6,12,24,24,25,28,32,33,34,40,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-60,65-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,26,30,38,41,44,58,63-undecaoxadodecacyclo[37.15.6.411,21.118,29.03,8.019,27.020,25.031,36.042,59.046,51.052,56.014,64]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy]-3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Organooxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Is Pains | True |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C102H72O67 |
| Inchi Key | RDGXVBJDIDOODN-DKGFRMGKSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Oenotherin T1 |
| Compound Name | Oenotherin |
| Kingdom | Organic compounds |
| Exact Mass | 2369.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 2368.22 |
| Hydrogen Bond Acceptor Count | 67.0 |
| Molecular Weight | 2369.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]2[C@H]([C@H]4[C@@H](COC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC([C@@H]([C@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C4=C(C5C(=CC(=O)C([C@]5(O4)O)(O)O)C(=O)O3)C(=C2)C(=O)O1)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all