3-Palmito-1,2-diolein
PubChem CID: 25240174
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| Compound Synonyms | Palmitodiolein, 2190-30-9, 1,2-Dioleoyl-3-palmitoylglycerol, 1,2-Dioleoyl-3-palmitoyl-rac-glycerol, Triglyceride OOP, Triglyceride POO, Glycerol dioleate palmitate, Palmitoyl-dioleylglycerol, 1,2-Dioleo-3-palmitin, 1-Palmito-2,3-diolein, 3-Palmito-1,2-diolein, 1-Palmito-2-oleo-3-olein, Glyceryl 1-palmitate-2,3-dioleate, 27071-84-7, UNII-YDE56N1T4L, YDE56N1T4L, [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate, 1,2-DIOLEOYL-3-PALMITIN, PALMITIN, 2,3-DIOLEO-1-, OLEIN, 3-PALMITO-1,2-DI-, 2-OLEOYL-1-OLEOYL-3-PALMITIN, 3-Palmito-1,2-diolein, (+/-)-, 9-Octadecenoic acid (9Z)-, 1,1'-(1-(((1-oxohexadecyl)oxy)methyl)-1,2-ethanediyl) ester, 9-OCTADECENOIC ACID (9Z)-, 1-(((1-OXOHEXADECYL)OXY)METHYL)-1,2-ETHANEDIYL ESTER, 9-OCTADECENOIC ACID (Z)-, 1-(((1-OXOHEXADECYL)OXY)METHYL)-1,2-ETHANEDIYL ESTER, TAG(16:0/18:1/18:1), TG 16:0_18:1_18:1, TG(16:0/18:1/18:1), Palmitodiolen, 1,2-OLEIN-3-PALMITIN, Olein, palmitodi-, SCHEMBL2733340, CHEBI:75848, DTXSID601302803, AKOS027378576, Triacylglycerol(16:0/18:1/18:1), AS-73609, DA-69379, TG(16:0/18:1omega9/18:1omega9), HY-112132, CS-0043447, G12570, RAC-GLYCERYL 1,2-DIOLEATE 3-PALMITATE, Triacylglycerol(16:0/18:1omega9/18:1omega9), 1,2-di-(9Z)-octadecenoyl-3-hexadecanoylglycerol, 1-hexadecanoyl-2,3-di-(9Z)-octadecenoylglycerol, Q27145595, 3-(hexadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate, 1-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE, 9-Octadecenoic acid (Z)-, diester with 1,2,3-propanetriol monohexadecanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Triacylglycerols |
| Deep Smiles | CCCCCCCC/C=CCCCCCCCC=O)OCCOC=O)CCCCCCC/C=CCCCCCCCC)))))))))))))))))))COC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Glycerolipids |
| Description | Palmitodiolen, also known as tag(16:0/18:1/18:1) or 1,2-di-(9z)-octadecenoyl-3-hexadecanoylglycerol, is a member of the class of compounds known as triacylglycerols. Triacylglycerols are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Palmitodiolen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Palmitodiolen can be found in cocoa bean, which makes palmitodiolen a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Triradylcglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
| Class | Glycerolipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 22.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triradylcglycerols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H102O6 |
| Inchi Key | JFISYPWOVQNHLS-LBXGSASVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 52.0 |
| Synonyms | 1,2-Di-(9Z)-octadecenoyl-3-hexadecanoylglycerol, 1-Hexadecanoyl-2,3-di-(9Z)-octadecenoylglycerol, Glycerol dioleate palmitate, Palmitodiolein, Palmitoyl-dioleylglycerol, TAG(16:0/18:1/18:1), TAG(52:2), TG(16:0/18:1/18:1), TG(16:0/18:1omega9/18:1omega9), TG(52:2), Triacylglycerol(16:0/18:1/18:1), Triacylglycerol(16:0/18:1omega9/18:1omega9), Triacylglycerol(52:2), Triglyceride OOP, Triglyceride poo, Glycerol dioleic acid palmitic acid, 1,2-DO-3PG, 1-Palmitoyl-2-oleoyl-3-oleoyl-glycerol, TAG(16:0/18:1n9/18:1n9), TAG(16:0/18:1W9/18:1W9), TG(16:0/18:1n9/18:1n9), TG(16:0/18:1W9/18:1W9), Tracylglycerol(16:0/18:1/18:1), Tracylglycerol(16:0/18:1n9/18:1n9), Tracylglycerol(16:0/18:1W9/18:1W9), Tracylglycerol(52:2), Triacylglycerol, Triglyceride, 1,2-Dioleoyl-3-palmitoylglycerol, palmitodiolein |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | 3-Palmito-1,2-diolein |
| Kingdom | Organic compounds |
| Exact Mass | 858.768 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.768 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 859.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triacylglycerols |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Buchanania Cochinchinensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all