| Record Information |
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| Version | 5.0 |
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| Status | Predicted |
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| Creation Date | 2021-09-19 19:43:25 UTC |
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| Update Date | 2022-11-30 20:10:59 UTC |
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| HMDB ID | HMDB0298928 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | DG(20:3(5Z,8Z,11Z)-O(14R,15S)/0:0/i-15:0) |
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| Description | (2S)-2-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl 13-methyltetradecanoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on (2S)-2-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl 13-methyltetradecanoate. |
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| Structure | CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C InChI=1S/C38H66O6/c1-4-5-21-27-35-36(44-35)28-23-18-14-10-6-7-11-15-19-24-29-37(40)42-31-34(39)32-43-38(41)30-25-20-16-12-8-9-13-17-22-26-33(2)3/h6,10-11,15,18,23,33-36,39H,4-5,7-9,12-14,16-17,19-22,24-32H2,1-3H3/b10-6-,15-11-,23-18-/t34-,35?,36?/m1/s1 |
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| Synonyms | | Value | Source |
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| (2S)-2-Hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl 13-methyltetradecanoic acid | Generator |
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| Chemical Formula | C38H66O6 |
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| Average Molecular Weight | 618.94 |
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| Monoisotopic Molecular Weight | 618.485939845 |
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| IUPAC Name | (2S)-2-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl 13-methyltetradecanoate |
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| Traditional Name | (2S)-2-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl 13-methyltetradecanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C |
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| InChI Identifier | InChI=1S/C38H66O6/c1-4-5-21-27-35-36(44-35)28-23-18-14-10-6-7-11-15-19-24-29-37(40)42-31-34(39)32-43-38(41)30-25-20-16-12-8-9-13-17-22-26-33(2)3/h6,10-11,15,18,23,33-36,39H,4-5,7-9,12-14,16-17,19-22,24-32H2,1-3H3/b10-6-,15-11-,23-18-/t34-,35?,36?/m1/s1 |
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| InChI Key | KPRVBIOQJDFZDQ-QPPYNBGISA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Diradylglycerols |
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| Direct Parent | 1,3-diacylglycerols |
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| Alternative Parents | |
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| Substituents | - 1,3-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Physiological effect | Not Available |
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| Disposition | |
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| Process | Not Available |
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| Role | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Molecular Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Predicted by Siyang on May 30, 2022 | 38.0068 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 0.59 minutes | 32390414 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 5251.0 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 847.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 381.7 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 404.8 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 1077.6 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 1907.4 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 1275.5 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 121.4 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 3596.9 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 1124.0 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 3163.7 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 1340.6 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 783.0 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 570.9 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 839.6 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 10.4 seconds | 40023050 |
Predicted Kovats Retention IndicesNot Available |
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