Methyl linoleate
PubChem CID: 5284421
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| Compound Synonyms | METHYL LINOLEATE, 112-63-0, Linoleic acid methyl ester, methyl (9Z,12Z)-octadeca-9,12-dienoate, Linoleic acid, methyl ester, Methyl lineoleate, Methyl 9-cis,12-cis-octadecadienoate, Methyl octadecadienoate, Methyl linoleate, native, Methyl cis,cis-9,12-octadecadienoate, Linoleic acid,methyl ester, 9,12-Octadecadienoic acid (Z,Z)-, methyl ester, 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, EINECS 203-993-0, NSC 93981, DTXSID7020843, UNII-24N6726DE5, CHEBI:69080, AI3-03520, linoleic acid-methyl ester, 24N6726DE5, (9Z,12Z)-Methyl octadeca-9,12-dienoate, DTXCID50843, METHYL LINOLEATE [MI], cis-Linoleic acid methyl ester, RADIA 7062, METHYL LINOLEATE [USP-RS], (9Z,12Z)-9,12-Octadecadienoic acid methyl ester, 9,12-Octadecadienoic acid, methyl ester, (Z,Z)-, Linoleic acid, methyl ester (8CI), MFCD00009534, NSC-93981, Methyl (Z,Z)-9,12-octadecadienoate, METHYL OCTADEC-9,12-DIENOATE, METHYL CIS-9,CIS-12 LINOLEATE, FEMA NO. 3411, METHYL LINOLEATE-, (9Z,12Z)-Octadecadienoic acid methyl ester, METHYL CIS-9,CIS-12-OCTADECADIENOATE, (Z,Z)-9,12-octadecadienoic acid methyl ester, 9,12-Octadecadienoic acid, methyl ester, (Z,Z), cis-9,cis-12-Octadecadienoic acid, methyl ester, 9,12-Octadecadienoic acid, methyl ester, methyl (9E,12Z)-octadeca-9,12-dienoate, Methyl octadeca-9,12-dienoate, METHYL LINOLEATE (USP-RS), CAS-112-63-0, Methyl linolate, methyl linoleate, (E,E)-isomer, methyl linoleate, (E,Z)-isomer, methyl linoleate, (Z,E)-isomer, Methyl (9Z,12Z)-9,12-octadecadienoate, METHYL LINOLEAT, Natural methyl linoleate, Methyl linoleate, 60%, Methyl linoleate, 95%, cis-9,cis-12-Octadecadienoic acid methyl ester, Methyl linoleate (Standard), SCHEMBL56345, methyl linoleate, 1-(14)C-labeled, (Z,Z)-isomer, METHYL LINOLEATE [INCI], CHEMBL3183866, HY-N1481R, MSK1849, Methyl linoleate, >=99% (GC), Methyl (9Z,12Z)-octadecadienoate, Methyl (Z,Z)-9,12-octadienoate, HY-N1481, Tox21_201403, Tox21_302917, Methyl linoleate, analytical standard, s5759, AKOS025310767, 1ST1849, FM74198, Methyl cis,cis-9, 12-octadecadienoate, 1-O-methyl-(9Z,12Z)-octadecadienoate, s12107, NCGC00164324-01, NCGC00164324-02, NCGC00256520-01, NCGC00258954-01, AC-33782, AS-63648, (9Z,12Z)-Methyloctadeca-9,12-dienoate, CS-0017021, L0078, Methyl (9Z,12Z)-9,12-octadecadienoate #, NS00012915, Methyl ester(Z,Z)-9,12-Octadecadienoic acid, cis,cis-octadeca-9,12-dienoic acid methyl ester, Octadecadienoic acid methyl ester, 9,12-(Z,Z)-, (9Z,12Z)-octadeca-9,12-dienoic acid methyl ester, Q27137420, B7102443-24B7-4351-A24E-6617B1268CA6, Methyl linoleate, United States Pharmacopeia (USP) Reference Standard, 20235-41-0, 203-993-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC/C=CC/C=CCCCCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P04792, Q03181, P05412 |
| Iupac Name | methyl (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTTJVINHCBCLGX-NQLNTKRDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.643 |
| Rotatable Bond Count | 15.0 |
| State | Liquid |
| Logd | 4.395 |
| Synonyms | 1-O-Methyl-(9Z,12Z)-octadecadienoate, Linoleic acid methyl ester, Methyl 9-cis,12-cis-octadecadienoate, 1-O-Methyl-(9Z,12Z)-octadecadienoic acid, Linoleate methyl ester, Methyl 9-cis,12-cis-octadecadienoic acid, Methyl linoleic acid, 1-O-Methyl (9Z,12Z)-octadecadienoate, 1-O-Methyl (9Z,12Z)-octadecadienoic acid, Methyl linoleate, (Z,e)-isomer, Methyl linoleate, 1-(14)C-labeled, (Z,Z)-isomer, Methyl linoleate, (e,Z)-isomer, Methyl linoleate, (e,e)-isomer, (9Z,12Z)-9,12-Octadecadienoic acid methyl ester, (9Z,12Z)-Octadecadienoic acid methyl ester, (Z,Z)-9,12-Octadecadienoic acid methyl ester, Methyl (9Z,12Z)-octadeca-9,12-dienoate, Methyl (9Z,12Z)-octadecadienoate, Methyl (Z,Z)-9,12-octadecadienoate, Methyl cis,cis-9,12-octadecadienoate, Methyl cis-9,cis-12 linoleate, Methyl cis-9,cis-12-octadecadienoate, Methyl octadec-9,12-dienoate, Methyl linoleate, (z,z)-9,12-methyl octadecadienoate (= methyl linoleate), linoleic acid methyl ester, me-linolenate, methyl linoleate, methyl (z,z )-9,12-octadecadienoate, methyl ester of linoleic acid, methyl linolate, methyl linoleate, methyl linoleate*, methyl linoleolate, methylester of linoleic acid, methyllinoleate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Methyl linoleate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.9723698 |
| Inchi | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Fatty esters |
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FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:ISBN:9788172362140 - 13. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1424651 - 115. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 116. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 117. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 118. Outgoing r'ship
FOUND_INto/from Prunus Zippeliana (Plant) Rel Props:Reference:ISBN:9788185042145 - 119. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 120. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 121. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k - 122. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408 - 123. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074 - 124. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:ISBN:9788185042053 - 125. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 126. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 127. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 128. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700222 - 129. Outgoing r'ship
FOUND_INto/from Sambucus Wightiana (Plant) Rel Props:Reference:ISBN:9788172363093 - 130. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Sesbania Javanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 135. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 136. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 140. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 142. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 143. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381 - 144. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 145. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643807