| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:40:52 UTC |
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| Updated at | 2020-11-18 16:38:18 UTC |
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| CannabisDB ID | CDB003382 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | CL(16:0/16:0/18:1(9Z)/22:0) |
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| Description | CL(16:0/16:0/18:1(9Z)/22:0) belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(16:0/16:0/18:1(9Z)/22:0) is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C81H156O17P2 |
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| Average Molecular Weight | 1464.07 |
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| Monoisotopic Molecular Weight | 1463.0818 |
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| IUPAC Name | [(2S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid |
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| Traditional Name | (2S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C81H156O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-43-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h34,39,75-77,82H,5-33,35-38,40-74H2,1-4H3,(H,87,88)(H,89,90)/b39-34-/t75-,76+,77+/m0/s1 |
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| InChI Key | QHNGXDAXOUQAGJ-NITJBBRUSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerophospholipids |
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| Sub Class | Glycerophosphoglycerophosphoglycerols |
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| Direct Parent | Cardiolipins |
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| Alternative Parents | |
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| Substituents | - Cardiolipin
- Tetracarboxylic acid or derivatives
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | [] |
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