Record Information |
---|
Version | 5.0 |
---|
Status | Predicted |
---|
Creation Date | 2021-09-20 06:30:07 UTC |
---|
Update Date | 2022-11-30 20:11:37 UTC |
---|
HMDB ID | HMDB0300383 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) |
---|
Description | (2S)-1-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl 20-methylhenicosanoate belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. Based on a literature review very few articles have been published on (2S)-1-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl 20-methylhenicosanoate. |
---|
Structure | CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C45H80O6/c1-4-5-6-7-24-29-34-42-43(51-42)35-30-25-20-18-22-26-31-36-44(47)49-39-41(38-46)50-45(48)37-32-27-21-17-15-13-11-9-8-10-12-14-16-19-23-28-33-40(2)3/h18,22,24-25,29-30,40-43,46H,4-17,19-21,23,26-28,31-39H2,1-3H3/b22-18-,29-24-,30-25-/t41-,42?,43?/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S)-1-Hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl 20-methylhenicosanoic acid | Generator |
|
---|
Chemical Formula | C45H80O6 |
---|
Average Molecular Weight | 717.129 |
---|
Monoisotopic Molecular Weight | 716.595490296 |
---|
IUPAC Name | (2S)-1-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl 20-methylhenicosanoate |
---|
Traditional Name | (2S)-1-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl 20-methylhenicosanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
---|
InChI Identifier | InChI=1S/C45H80O6/c1-4-5-6-7-24-29-34-42-43(51-42)35-30-25-20-18-22-26-31-36-44(47)49-39-41(38-46)50-45(48)37-32-27-21-17-15-13-11-9-8-10-12-14-16-19-23-28-33-40(2)3/h18,22,24-25,29-30,40-43,46H,4-17,19-21,23,26-28,31-39H2,1-3H3/b22-18-,29-24-,30-25-/t41-,42?,43?/m0/s1 |
---|
InChI Key | VZMICMBRYOCFRF-PJODMGFYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Eicosanoids |
---|
Direct Parent | Hepoxilins |
---|
Alternative Parents | |
---|
Substituents | - Hepoxilin
- Diradylglycerol
- Diacylglycerol
- 1,2-acyl-sn-glycerol
- Glycerolipid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 10V, Positive-QTOF | splash10-000i-0000000900-da3958ae0a3c545252cd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 20V, Positive-QTOF | splash10-000i-0000000900-da3958ae0a3c545252cd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 40V, Positive-QTOF | splash10-014k-0009600100-bccefa68586b23028710 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 10V, Positive-QTOF | splash10-001i-0000000900-a73bd00f5336afe21ab4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 20V, Positive-QTOF | splash10-002b-0009003100-94c1f6fe9dcf022ef8ab | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,14Z)-O(11S,12R)/i-22:0/0:0) 40V, Positive-QTOF | splash10-0032-0009000300-cd93eccde7e6e549a169 | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|