| Record Information |
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| Version | 5.0 |
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| Status | Predicted |
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| Creation Date | 2021-09-19 17:54:36 UTC |
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| Update Date | 2022-11-30 20:10:52 UTC |
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| HMDB ID | HMDB0298681 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | DG(i-13:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) |
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| Description | (2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate. |
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| Structure | CC\C=C/CC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C InChI=1S/C38H62O6/c1-4-5-22-28-35(40)29-24-19-15-11-9-7-6-8-10-12-16-21-26-31-38(42)44-36(32-39)33-43-37(41)30-25-20-17-13-14-18-23-27-34(2)3/h5,7-10,15-16,19,21-22,24,29,34-36,39-40H,4,6,11-14,17-18,20,23,25-28,30-33H2,1-3H3/b9-7-,10-8-,19-15+,21-16-,22-5-,29-24+/t35?,36-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S)-1-Hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid | Generator |
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| Chemical Formula | C38H62O6 |
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| Average Molecular Weight | 614.908 |
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| Monoisotopic Molecular Weight | 614.454639716 |
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| IUPAC Name | (2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate |
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| Traditional Name | (2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC\C=C/CC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C |
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| InChI Identifier | InChI=1S/C38H62O6/c1-4-5-22-28-35(40)29-24-19-15-11-9-7-6-8-10-12-16-21-26-31-38(42)44-36(32-39)33-43-37(41)30-25-20-17-13-14-18-23-27-34(2)3/h5,7-10,15-16,19,21-22,24,29,34-36,39-40H,4,6,11-14,17-18,20,23,25-28,30-33H2,1-3H3/b9-7-,10-8-,19-15+,21-16-,22-5-,29-24+/t35?,36-/m0/s1 |
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| InChI Key | NTNSBPZSSUMBRY-VXVPRQJFSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Long-chain fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Long chain fatty alcohol
- Diradylglycerol
- Diacylglycerol
- 1,2-acyl-sn-glycerol
- Glycerolipid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | 34.1975 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 0.78 minutes | 32390414 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 5201.6 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 559.8 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 317.2 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 327.0 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 1067.8 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 1683.8 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 | 961.9 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 116.5 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 3348.4 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 1147.7 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 | 2848.2 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 1181.1 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 758.0 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 318.3 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 695.9 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 | 10.8 seconds | 40023050 |
Predicted Kovats Retention IndicesNot Available |
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