Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB120428 |
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Identification |
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Name: |
(Z)-15-tetracosenoyl-CoA |
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Description: | A C24:1-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. |
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Structure |
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Synonyms: | - (15Z)-tetracosenoyl-CoA
- (15Z)-tetracosenoyl-coenzyme A(4−)
- 15cis-C24:1-CoA(4−)
- 15cis-nervonoyl-CoA(4−)
- 15cis-tetracosenoyl-CoA(4−)
- nervonoyl-CoA(4−)
- nervonoyl-coenzyme A(4−)
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Chemical Formula: |
C45H76N7O17P3S |
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Average Molecular Weight: |
1112.113 |
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Monoisotopic Molecular
Weight: |
1115.4545 |
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InChI Key: |
QHZAQVTVYPHLKK-YVBAAGQKSA-J |
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InChI: | InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-tetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate} |
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Traditional IUPAC Name: |
(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(15Z)-tetracos-15-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
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SMILES: | CCCCCCCCC=CCCCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(OC(C(C1OP([O-])(=O)[O-])O)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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Sub Class | Fatty Acyls |
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Direct Parent |
Very long-chain fatty acyl CoAs |
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Alternative Parents |
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Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- N-glycosyl compound
- Glycosyl compound
- 6-aminopurine
- Organic pyrophosphate
- Pentose monosaccharide
- Monosaccharide phosphate
- Imidazopyrimidine
- Purine
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Primary aromatic amine
- Alkyl phosphate
- Monosaccharide
- Pyrimidine
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Amino acid or derivatives
- Carbothioic s-ester
- Secondary alcohol
- Thiocarboxylic acid ester
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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External Descriptors |
Not Available |
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Physical Properties |
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State: |
Not Available |
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Charge: | -4 |
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Melting point: |
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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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
- Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 Mar 3. doi: 10.1038/nbt.2488. [23455439 ]
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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External Links: |
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