CID 21881166
PubChem CID: 21881166
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| Compound Synonyms | Koflerquinone, Plastoquinone, (Plastoquinone), Phastoquinone 9, 2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Description | Constituent of alfalfa and other plants. Plastoquinone 9 is found in barley, pulses, and anise. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 18.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | True |
| Subclass | Quinone and hydroquinone lipids |
| Molecular Formula | C53H80O2 |
| Inchi Key | FKUYMLZIRPABFK-RLAZMVNUSA-N |
| Rotatable Bond Count | 26.0 |
| State | Solid |
| Synonyms | (Plastoquinone), Koflerquinone, Phastoquinone 9, Plastoquinone 45, Plastoquinone 9, Plastoquinone A, Plastoquinone-9, Q 254, Sulfisoxazole diolamine, Plastoquinone, Plastoquinone a |
| Compound Name | CID 21881166 |
| Kingdom | Organic compounds |
| Exact Mass | 748.616 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 748.616 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 749.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37- |
| Smiles | CC1=C(C(=O)C(=CC1=O)C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C |
| Defined Bond Stereocenter Count | 8.0 |
| Taxonomy Direct Parent | Polyprenylbenzoquinones |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all