Doconexent
PubChem CID: 445580
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| Compound Synonyms | Docosahexaenoic acid, Doconexent, Cervonic acid, 6217-54-5, cis-4,7,10,13,16,19-Docosahexaenoic acid, Doconexento, Docosahexaenoate, Doconexentum, Doxonexent, (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid, all-cis-DHA, AquaGrow Advantage, Martek DHA HM, Ropufa 60, Monolife 50, all-Z-Docosahexaenoic acid, Doconexent [INN], CCRIS 7670, UNII-ZAD9OKH9JC, ZAD9OKH9JC, all-cis-4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid, Algal DHA, Docosaheaenoic-acid, Docosahexaenoic acid (all-Z), all-cis-docosa-4,7,10,13,16,19-hexaenoic acid, DTXSID5040465, (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid, CHEBI:28125, DOCOSAHEXANOIC ACID, MFCD00065722, Doconexentum [INN-Latin], Doconexento [INN-Spanish], FA 22:6, DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID, (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid, 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)-, C22:6 (n-3), CHEMBL367149, 22:6 n-3, Retriacyl (proposed trade name), delta4,7,10,13,16,19-Docosahexaenoic acid, 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid, 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid, Docosahexaenoic acid (c22:6 n3), OMEGA-3 MARINE TRIGLYCERIDES, efalex, NCGC00161345-04, DOCOSAHEXAENOIC ACID (22:6 n-3), 22:6(n-3), Doconexentum (INN-Latin), cis-4,7,10,13,16,19-Docosahexanoic acid, Doconexento (INN-Spanish), A320050000, C22:6n-3,6,9,12,15,18, DHA, Cervonic Acid, Marinol D 50TG, 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-, SR-05000002130, Cervonate, 1fdq, Docohexanenoic Acid, Complete Natal DHA, Docosahexanenoic acid, all-Z-Docosahexaenoate, WesNatal DHA Complete, Spectrum5_002062, OBTREX DHA Combo Pack, Obstetrix DHA Combo Pack, Docosahexaenoic acid (6CI), SCHEMBL19577, BSPBio_001298, MLS004773950, BML3-B02, GTPL1051, Docosahexaenoic acid (Standard), DTXCID3020465, BCBcMAP01_000145, CHEBI:36005, HY-B2167R, DOCOSAHEXAENOIC ACID [MI], DTXSID401018161, HMS1361A20, HMS1791A20, HMS1989A20, HMS3402A20, HMS3649J15, HY-B2167, DOCOSAHEXAENOIC ACID [VANDF], Tox21_111992, BDBM50210259, DOCOSAHEXAENOIC ACID [MART.], LMFA01030185, DOCOSAHEXAENOIC ACID [USP-RS], DOCOSAHEXAENOIC ACID [WHO-DD], AKOS015962159, AC-1010, CCG-207958, CCG-208135, CS-6261, DB03756, FD01734, KL-0761, IDI1_033768, 4,7,10,13,16,19-Docosahexaenoate, NCGC00161345-01, NCGC00161345-02, NCGC00161345-03, NCGC00161345-05, NCGC00161345-07, all cis- Docosahexaenoic acid (cis-DHA), BP-29833, SMR001881493, CAS-6217-54-5, cis-4,7,10,13,16,19-Docosahexanoate, D2226, S6454, C06429, H10987, AB01563379_01, DOCOSAHEXAENOIC ACID (DHA) (C22:6 N3), Select-OB Plus DHAPrenatal Supplement Plus DHA, Vitafol-OB Plus DHAPrenatal Supplement Plus DHA, Q423345, DHA-[21,21,22,22,22-d5], SR-05000002130-1, SR-05000002130-4, BRD-K39965020-001-02-6, BRD-K39965020-001-09-1, BRD-K39965020-001-12-5, 4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-, cis-4,7,10,13,16,19-Docosahexaenoic acid, >=98%, FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), z,z,z,z,z,z-docosa-4,7,10,13,16,19-hexaenoic acid, 800E8E72-BBF4-46F7-A60B-B8F2B54669C7, C22H32O2 (cis-4,7,10,13,16,19-docosahexaenoic acid), 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- (8CI), cis-4,7,10,13,16,19-Docosahexaenoic acid, analytical standard, Docosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic Acid (22:6, n-3), (4Z,7Z,10Z,13Z,16Z, 19Z)-docosa-4,7,10,13,16,19-hexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4, 7,10,13,16,19-hexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19- hexaenoic acid, 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)- (9CI), 1024594-51-1, cis-4,7,10,13,16,19-Docosahexaenoic acid, 500 mug/mL in ethanol, certified reference material |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Pathway Kegg Map Id | map00592 |
| Description | Extensively marketed as a dietary supplement in Japan [DFC]. Doconexent is found in many foods, some of which are mung bean, fruit preserve, northern pike, and snapper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | O00154, P49753, Q8N9L9, Q86TX2 |
| Uniprot Id | O00154, P49753, Q8N9L9, Q7Z449, Q86TX2, P37231, P79208, O62664, P11511, P10636, P00352, Q9F4F7, P97697, Q96KQ7, Q13951, P11473, Q9UBT6, O94782, O75496, O94925, O14842, Q9NUW8, Q8TDS5, P19793, Q99436, n.a. |
| Iupac Name | (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Target Id | NPT441, NPT51, NPT94, NPT869, NPT4030, NPT546 |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C22H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBMBGCFOFBJSGT-KUBAVDMBSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.411 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Logd | 1.665 |
| Synonyms | (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoate, (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid, (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid, 22:6-4, 7,10,13,16,19, 22:6(N-3), 4,7,10,13,16,19-Docosahexaenoate, 4,7,10,13,16,19-Docosahexaenoic acid, all-cis-4,7,10,13,16,19-Docosahexaenoate, all-cis-4,7,10,13,16,19-Docosahexaenoic acid, all-cis-DHA, all-Z-Docosahexaenoate, all-Z-Docosahexaenoic acid, Cervonate, Cervonic acid, cis-4,7,10,13,16,19-Docosahexaenoic acid, cis-4,7,10,13,16,19-Docosahexanoate, cis-4,7,10,13,16,19-Docosahexanoic acid, Clupanodonic acid [INCORRECT?], DHA, Doconexent, INN, Doconexento, Doconexentum, DOCOSA-4,7,10,13,16,19-hexaenoate, DOCOSA-4,7,10,13,16,19-hexaenoIC ACID, Doxonexent, Doconexent, Docosahexaenoate, 4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid, 4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoate, (4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoate, Acids, docosahexaenoic, Acids, docosahexenoic, Docosahexaenoic acid, 4,7,10,13,16,19-(all-Z-isomer), Docosahexaenoic acid (all-Z isomer), Docosahexaenoic acid, 4,7,10,13,16,19-isomer, Efalex, (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexenoic acid, 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid, FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), FA(22:6n3), delta4,7,10,13,16,19-Docosahexaenoic acid, Δ4,7,10,13,16,19-docosahexaenoic acid, Docosahexaenoic acid, Choline docosahexaenoate, Choline docosahexaenoic acid, Docosahexaenoylcholine |
| Compound Name | Doconexent |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.8523752 |
| Inchi | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
| Smiles | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 6.0 |
| Taxonomy Direct Parent | Very long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chenopodium Quinoa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pisonia Umbellifera (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Viridis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all