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Showing metabocard for Hexacosanoyl-CoA (HMDB0006459)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 10:00:05 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006459
Secondary Accession Numbers
  • HMDB06459
Metabolite Identification
Common NameHexacosanoyl-CoA
DescriptionHexacosanoyl-coa, also known as C26:0-CoA, C26:0-coenzyme A, or cerotoyl-CoA is an acyl-CoA or acyl-coenzyme A. More specifically, it is a hexacosanoic acid thioester of coenzyme A. Hexacosanoyl-coa is an acyl-CoA with 26 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3'-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoA's are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. Hexacosanoyl-coa is therefore classified as a very long chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. Hexacosanoyl-coa, being a very long chain acyl-CoA is a substrate for very long chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, Hexacosanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of Hexacosanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts Hexacosanoyl-CoA into Hexacosanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, Hexacosanoylcarnitine is converted back to Hexacosanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of Hexacosanoyl-CoA occurs in four steps. First, since Hexacosanoyl-CoA is a very long chain acyl-CoA it is the substrate for a very long chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of Hexacosanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is produced from NAD+. Finally, Thiolase cleaves between the alpha carbon and ketone to release one molecule of acetyl-CoA and a new acyl-CoA which is now 2 carbons shorter. This four-step process repeats until Hexacosanoyl-CoA has had all its carbons removed from the chain, leaving only acetyl-CoA. Beta oxidation, as well as alpha-oxidation, also occurs in the peroxisome. The peroxisome handles beta oxidation of fatty acids that have more than 20 carbons in their chain because the peroxisome contains very-long-chain Acyl-CoA synthetases and dehydrogenases. The heart primarily metabolizes fat for energy and Acyl-CoA metabolism has been identified as a critical molecule in early-stage heart muscle pump failure. Cellular acyl-CoA content also correlates with insulin resistance, suggesting that it can mediate lipotoxicity in non-adipose tissues. Acyl-CoA: diacylglycerol acyltransferase (DGAT) plays an important role in energy metabolism on account of key enzyme in triglyceride biosynthesis. The study of acyl-CoAs is an active area of research and it is likely that many novel acyl-CoAs will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.
Structure
Data?1583431266
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006459 (Hexacosanoyl-CoA)

      
  Mrv1652309042000322D          

 75 77  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0006459 (Hexacosanoyl-CoA)

HMDB0006459
     RDKit          3D
Hexacosanoyl-CoA
161163  0  0  0  0  0  0  0  0999 V2000
   -6.3946    9.5773    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   10.6099    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    9.9555    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    8.9885    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    8.2607    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    7.4465    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    6.7811    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    5.9072    3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    4.8052    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.9053    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.8258    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9417    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6608    0.3488    4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.5790    4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6907   -1.1275    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4212   -3.4268    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9616   -5.0665   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -5.2899   -6.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -3.7554   -5.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.7748   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.3691   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -3.9897   -1.4850 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -5.7536   -3.9021   -2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -2.4191   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006459 (Hexacosanoyl-CoA)

      
  Mrv1652309042000322D          

 75 77  0  0  1  0            999 V2000
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    7.3210   -5.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1801   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7511   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3222   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090   -5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3235   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0380   -5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   -5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1814   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8959   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6103   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3248   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0393   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4682   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1827   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8972   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 19 17  1  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006459

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1

> <INCHI_KEY>
FHLYYFPJDVYWQH-CPIGOPAHSA-N

> <FORMULA>
C47H86N7O17P3S

> <MOLECULAR_WEIGHT>
1146.209

> <EXACT_MASS>
1145.501374587

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
123.71002173313691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.043996028852043

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
282.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerotoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006459 (Hexacosanoyl-CoA)

HMDB0006459
     RDKit          3D
Hexacosanoyl-CoA
161163  0  0  0  0  0  0  0  0999 V2000
   -6.3946    9.5773    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   10.6099    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    9.9555    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    8.9885    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    8.2607    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    7.4465    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    6.7811    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    5.9072    3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    4.8052    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.9053    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.8258    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9417    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.1266    3.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.3488    4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.5790    4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.0389    5.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -1.2258    5.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.8925    5.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.4613    4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.5919    3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.1275    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.1503    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.4268    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -4.4114    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -5.7550    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -6.3234    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -5.9523    3.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -7.5459    1.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -7.5700    2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -6.1357    2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -6.0408    1.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -6.8181    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -7.6017    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -6.7647   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -6.9150   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -6.9549   -2.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -6.0106   -3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -5.0701   -3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -6.1823   -4.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9475   -5.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -5.0665   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -5.2899   -6.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -3.7554   -5.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.7748   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.3691   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -3.9897   -1.4850 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1008   -4.9727   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -3.9021   -2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -2.4191   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.2622   -0.3689 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3447   -3.4470   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.9546    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.9043   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.7191   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.4814   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967    0.7287   -0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    1.5749   -1.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.8812   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.0581   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.7246   -1.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.9746   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    4.0639   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    3.9188   -1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    5.2010   -2.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    5.3303   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    4.2545   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.0704   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.7121   -3.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0495    1.5350   -4.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2422   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2655    1.1171   -3.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.3360   -4.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4298   -1.0054   -5.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.1667   -4.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.3369   -6.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    9.2801   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    8.7272    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   10.0346    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244   11.0859   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   11.3833    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    9.4464    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   10.7615    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    8.2170    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    9.5204   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    7.6344   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    9.0188    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    8.1548    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    6.7299    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    6.2530    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    7.6094    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    5.4453    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    6.5315    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    4.1626    4.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    5.1603    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.5448    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    4.5603    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    2.2592    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    3.3713    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.1575    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    2.4378    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4965    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.9064    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.2487    4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.0886    5.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.4953    4.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.0162    5.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3394    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    0.7024    5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.6644    6.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.0159    4.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.1273    6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8447    6.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.4532    4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -0.2498    5.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.5317    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.7340    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -0.2187    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -0.8644    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -1.6963    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -2.3287    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -3.2080    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.8130    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -4.5700    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -3.9941    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328   -5.6124    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -6.4301    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -8.3228    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -7.6614    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -5.4568    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -6.0185    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.3813    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -7.6704   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -5.8398   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -6.1353   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -7.8905   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -7.7755   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -7.1328   -4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -6.7516   -5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -5.4994   -7.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -4.3814   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -6.1827   -6.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -3.9409   -6.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.9634   -5.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -3.4059   -4.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -5.6330   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -3.9818   -4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -3.1823   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6330    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.6155   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.5545    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    1.4046   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    2.4581   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    0.0107   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790    3.0744   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    4.6967   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    6.2916   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -0.1260   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.5603   -4.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.8041   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.0345   -5.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.2674   -6.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0006459 (Hexacosanoyl-CoA)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      23.538  -2.721   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.292  -1.816   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.062  -4.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.046  -2.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.522  -4.186   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.967  -5.432   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.946 -10.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.332 -11.034   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.612 -11.034   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.278 -10.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.945 -11.034   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.665  -7.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.278  -8.724   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.665  -6.414   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       6.998  -6.414   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.331  -5.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.998  -4.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.895  -2.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.665  -3.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.435  -2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.331  -4.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.997  -3.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.332  -3.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.412  -3.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.492  -3.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.872  -1.794   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.872  -4.874   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.952  -1.794   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.952  -4.874   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      13.872  -3.334   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      16.952  -3.334   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      19.581  -2.245   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.616  -5.432   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.076  -6.972   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.156  -6.972   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      20.616  -6.972   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      20.616  -8.511   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      25.002  -2.245   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.147  -3.276   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.629  -0.838   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.480  -2.506   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      26.147  -4.816   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      27.160  -0.999   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      28.814  -3.275   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.481  -5.585   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      28.814  -4.815   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      30.148  -2.505   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      13.666 -10.264   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      14.999 -12.574   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.999 -11.034   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.336 -11.034   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.002 -10.264   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.669 -11.034   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.335 -10.264   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.001 -11.034   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.668 -10.264   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.334 -11.034   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.000 -10.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.667 -11.034   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.333 -10.264   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.670 -10.264   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.003 -11.034   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.337 -10.264   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.671 -11.034   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.004 -10.264   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.338 -11.034   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.672 -10.264   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.006 -11.034   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.339 -10.264   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      41.673 -11.034   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      43.007 -10.264   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      44.340 -11.034   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      45.674 -10.264   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      47.008 -11.034   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      48.341 -10.264   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   60                                                  
CONECT   51   52   61                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   57   55                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   50                                                       
CONECT   61   51   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END
Download

3D PDB for HMDB0006459 (Hexacosanoyl-CoA)

COMPND    HMDB0006459
HETATM    1  C1  UNL     1      -6.395   9.577   0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.311  10.610   0.941  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.994   9.955   1.360  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.617   8.988   0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.333   8.261   0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.367   7.446   1.831  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.007   6.781   1.964  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.920   5.907   3.202  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.952   4.805   3.171  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.743   3.905   1.946  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.806   2.826   1.950  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.790   1.942   3.140  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.495   1.127   3.289  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.661   0.349   4.543  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.598  -0.579   4.950  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.774  -0.039   5.151  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.617  -1.226   5.639  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.037  -0.892   5.896  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.811  -0.461   4.701  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.835  -1.592   3.680  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.691  -1.127   2.537  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.841  -2.150   1.432  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.421  -3.427   1.945  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.608  -4.411   0.832  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.142  -5.755   1.352  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.137  -6.323   2.308  1.00  0.00           C  
HETATM   27  O1  UNL     1       5.127  -5.952   3.463  1.00  0.00           O  
HETATM   28  S1  UNL     1       3.982  -7.546   1.684  1.00  0.00           S  
HETATM   29  C27 UNL     1       2.497  -7.570   2.791  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.915  -6.136   2.572  1.00  0.00           C  
HETATM   31  N1  UNL     1       1.633  -6.041   1.149  1.00  0.00           N  
HETATM   32  C29 UNL     1       0.641  -6.818   0.552  1.00  0.00           C  
HETATM   33  O2  UNL     1      -0.068  -7.602   1.235  1.00  0.00           O  
HETATM   34  C30 UNL     1       0.359  -6.765  -0.917  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.120  -6.915  -1.075  1.00  0.00           C  
HETATM   36  N2  UNL     1      -1.604  -6.955  -2.415  1.00  0.00           N  
HETATM   37  C32 UNL     1      -1.314  -6.011  -3.439  1.00  0.00           C  
HETATM   38  O3  UNL     1      -0.552  -5.070  -3.218  1.00  0.00           O  
HETATM   39  C33 UNL     1      -1.943  -6.182  -4.774  1.00  0.00           C  
HETATM   40  O4  UNL     1      -0.976  -5.947  -5.786  1.00  0.00           O  
HETATM   41  C34 UNL     1      -2.962  -5.067  -5.003  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.667  -5.290  -6.288  1.00  0.00           C  
HETATM   43  C36 UNL     1      -2.121  -3.755  -5.275  1.00  0.00           C  
HETATM   44  C37 UNL     1      -3.849  -4.775  -3.857  1.00  0.00           C  
HETATM   45  O5  UNL     1      -3.089  -4.369  -2.735  1.00  0.00           O  
HETATM   46  P1  UNL     1      -4.142  -3.990  -1.485  1.00  0.00           P  
HETATM   47  O6  UNL     1      -4.101  -4.973  -0.355  1.00  0.00           O  
HETATM   48  O7  UNL     1      -5.754  -3.902  -2.055  1.00  0.00           O  
HETATM   49  O8  UNL     1      -3.753  -2.419  -0.981  1.00  0.00           O  
HETATM   50  P2  UNL     1      -2.214  -2.262  -0.369  1.00  0.00           P  
HETATM   51  O9  UNL     1      -1.345  -3.447  -0.717  1.00  0.00           O  
HETATM   52  O10 UNL     1      -2.162  -1.955   1.293  1.00  0.00           O  
HETATM   53  O11 UNL     1      -1.489  -0.904  -1.132  1.00  0.00           O  
HETATM   54  C38 UNL     1      -0.198  -0.719  -0.590  1.00  0.00           C  
HETATM   55  C39 UNL     1       0.398   0.481  -1.294  1.00  0.00           C  
HETATM   56  O12 UNL     1       1.697   0.729  -0.780  1.00  0.00           O  
HETATM   57  C40 UNL     1       2.207   1.575  -1.760  1.00  0.00           C  
HETATM   58  N3  UNL     1       3.608   1.881  -1.559  1.00  0.00           N  
HETATM   59  C41 UNL     1       4.577   1.058  -1.131  1.00  0.00           C  
HETATM   60  N4  UNL     1       5.743   1.725  -1.091  1.00  0.00           N  
HETATM   61  C42 UNL     1       5.536   2.975  -1.490  1.00  0.00           C  
HETATM   62  C43 UNL     1       6.387   4.064  -1.635  1.00  0.00           C  
HETATM   63  N5  UNL     1       7.764   3.919  -1.328  1.00  0.00           N  
HETATM   64  N6  UNL     1       5.820   5.201  -2.072  1.00  0.00           N  
HETATM   65  C44 UNL     1       4.513   5.330  -2.367  1.00  0.00           C  
HETATM   66  N7  UNL     1       3.727   4.255  -2.215  1.00  0.00           N  
HETATM   67  C45 UNL     1       4.190   3.070  -1.784  1.00  0.00           C  
HETATM   68  C46 UNL     1       2.014   0.712  -3.002  1.00  0.00           C  
HETATM   69  O13 UNL     1       2.050   1.535  -4.107  1.00  0.00           O  
HETATM   70  C47 UNL     1       0.569   0.242  -2.766  1.00  0.00           C  
HETATM   71  O14 UNL     1      -0.265   1.117  -3.458  1.00  0.00           O  
HETATM   72  P3  UNL     1      -1.046   0.336  -4.736  1.00  0.00           P  
HETATM   73  O15 UNL     1      -0.430  -1.005  -5.023  1.00  0.00           O  
HETATM   74  O16 UNL     1      -2.700   0.167  -4.457  1.00  0.00           O  
HETATM   75  O17 UNL     1      -0.859   1.337  -6.108  1.00  0.00           O  
HETATM   76  H1  UNL     1      -6.533   9.280  -0.288  1.00  0.00           H  
HETATM   77  H2  UNL     1      -6.253   8.727   1.461  1.00  0.00           H  
HETATM   78  H3  UNL     1      -7.391  10.035   1.064  1.00  0.00           H  
HETATM   79  H4  UNL     1      -5.124  11.086  -0.046  1.00  0.00           H  
HETATM   80  H5  UNL     1      -5.612  11.383   1.686  1.00  0.00           H  
HETATM   81  H6  UNL     1      -4.097   9.446   2.344  1.00  0.00           H  
HETATM   82  H7  UNL     1      -3.218  10.761   1.395  1.00  0.00           H  
HETATM   83  H8  UNL     1      -4.415   8.217   0.204  1.00  0.00           H  
HETATM   84  H9  UNL     1      -3.571   9.520  -0.693  1.00  0.00           H  
HETATM   85  H10 UNL     1      -2.122   7.634  -0.344  1.00  0.00           H  
HETATM   86  H11 UNL     1      -1.524   9.019   0.577  1.00  0.00           H  
HETATM   87  H12 UNL     1      -2.542   8.155   2.667  1.00  0.00           H  
HETATM   88  H13 UNL     1      -3.203   6.730   1.863  1.00  0.00           H  
HETATM   89  H14 UNL     1      -0.737   6.253   1.033  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.281   7.609   2.104  1.00  0.00           H  
HETATM   91  H16 UNL     1       0.080   5.445   3.196  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.989   6.532   4.094  1.00  0.00           H  
HETATM   93  H18 UNL     1      -1.732   4.163   4.053  1.00  0.00           H  
HETATM   94  H19 UNL     1      -2.984   5.160   3.127  1.00  0.00           H  
HETATM   95  H20 UNL     1      -0.725   3.545   1.839  1.00  0.00           H  
HETATM   96  H21 UNL     1      -1.963   4.560   1.061  1.00  0.00           H  
HETATM   97  H22 UNL     1      -2.820   2.259   1.010  1.00  0.00           H  
HETATM   98  H23 UNL     1      -3.790   3.371   1.969  1.00  0.00           H  
HETATM   99  H24 UNL     1      -3.590   1.157   3.004  1.00  0.00           H  
HETATM  100  H25 UNL     1      -2.988   2.438   4.098  1.00  0.00           H  
HETATM  101  H26 UNL     1      -1.307   0.496   2.410  1.00  0.00           H  
HETATM  102  H27 UNL     1      -0.696   1.906   3.461  1.00  0.00           H  
HETATM  103  H28 UNL     1      -2.618  -0.249   4.423  1.00  0.00           H  
HETATM  104  H29 UNL     1      -1.942   1.089   5.344  1.00  0.00           H  
HETATM  105  H30 UNL     1      -0.585  -1.495   4.289  1.00  0.00           H  
HETATM  106  H31 UNL     1      -0.908  -1.016   5.950  1.00  0.00           H  
HETATM  107  H32 UNL     1       1.278   0.339   4.254  1.00  0.00           H  
HETATM  108  H33 UNL     1       0.815   0.702   5.979  1.00  0.00           H  
HETATM  109  H34 UNL     1       1.162  -1.664   6.558  1.00  0.00           H  
HETATM  110  H35 UNL     1       1.526  -2.016   4.864  1.00  0.00           H  
HETATM  111  H36 UNL     1       3.124  -0.127   6.713  1.00  0.00           H  
HETATM  112  H37 UNL     1       3.522  -1.845   6.261  1.00  0.00           H  
HETATM  113  H38 UNL     1       3.429   0.453   4.207  1.00  0.00           H  
HETATM  114  H39 UNL     1       4.856  -0.250   5.009  1.00  0.00           H  
HETATM  115  H40 UNL     1       4.147  -2.532   4.148  1.00  0.00           H  
HETATM  116  H41 UNL     1       2.789  -1.734   3.285  1.00  0.00           H  
HETATM  117  H42 UNL     1       4.196  -0.219   2.121  1.00  0.00           H  
HETATM  118  H43 UNL     1       5.693  -0.864   2.974  1.00  0.00           H  
HETATM  119  H44 UNL     1       5.431  -1.696   0.620  1.00  0.00           H  
HETATM  120  H45 UNL     1       3.812  -2.329   1.001  1.00  0.00           H  
HETATM  121  H46 UNL     1       6.378  -3.208   2.446  1.00  0.00           H  
HETATM  122  H47 UNL     1       4.729  -3.813   2.727  1.00  0.00           H  
HETATM  123  H48 UNL     1       4.634  -4.570   0.318  1.00  0.00           H  
HETATM  124  H49 UNL     1       6.321  -3.994   0.110  1.00  0.00           H  
HETATM  125  H50 UNL     1       7.133  -5.612   1.789  1.00  0.00           H  
HETATM  126  H51 UNL     1       6.213  -6.430   0.490  1.00  0.00           H  
HETATM  127  H52 UNL     1       1.778  -8.323   2.468  1.00  0.00           H  
HETATM  128  H53 UNL     1       2.842  -7.661   3.801  1.00  0.00           H  
HETATM  129  H54 UNL     1       2.723  -5.457   2.879  1.00  0.00           H  
HETATM  130  H55 UNL     1       1.047  -6.018   3.217  1.00  0.00           H  
HETATM  131  H56 UNL     1       2.189  -5.381   0.596  1.00  0.00           H  
HETATM  132  H57 UNL     1       0.858  -7.670  -1.366  1.00  0.00           H  
HETATM  133  H58 UNL     1       0.770  -5.840  -1.381  1.00  0.00           H  
HETATM  134  H59 UNL     1      -1.600  -6.135  -0.437  1.00  0.00           H  
HETATM  135  H60 UNL     1      -1.378  -7.890  -0.556  1.00  0.00           H  
HETATM  136  H61 UNL     1      -2.245  -7.776  -2.663  1.00  0.00           H  
HETATM  137  H62 UNL     1      -2.400  -7.133  -4.944  1.00  0.00           H  
HETATM  138  H63 UNL     1      -0.413  -6.752  -5.924  1.00  0.00           H  
HETATM  139  H64 UNL     1      -2.896  -5.499  -7.080  1.00  0.00           H  
HETATM  140  H65 UNL     1      -4.195  -4.381  -6.664  1.00  0.00           H  
HETATM  141  H66 UNL     1      -4.326  -6.183  -6.272  1.00  0.00           H  
HETATM  142  H67 UNL     1      -1.390  -3.941  -6.059  1.00  0.00           H  
HETATM  143  H68 UNL     1      -2.816  -2.963  -5.629  1.00  0.00           H  
HETATM  144  H69 UNL     1      -1.709  -3.406  -4.317  1.00  0.00           H  
HETATM  145  H70 UNL     1      -4.451  -5.633  -3.510  1.00  0.00           H  
HETATM  146  H71 UNL     1      -4.557  -3.982  -4.165  1.00  0.00           H  
HETATM  147  H72 UNL     1      -6.260  -3.182  -1.572  1.00  0.00           H  
HETATM  148  H73 UNL     1      -1.633  -2.633   1.784  1.00  0.00           H  
HETATM  149  H74 UNL     1       0.434  -1.616  -0.758  1.00  0.00           H  
HETATM  150  H75 UNL     1      -0.272  -0.555   0.498  1.00  0.00           H  
HETATM  151  H76 UNL     1      -0.168   1.405  -1.061  1.00  0.00           H  
HETATM  152  H77 UNL     1       1.579   2.458  -1.851  1.00  0.00           H  
HETATM  153  H78 UNL     1       4.392   0.011  -0.867  1.00  0.00           H  
HETATM  154  H79 UNL     1       8.279   3.074  -1.586  1.00  0.00           H  
HETATM  155  H80 UNL     1       8.242   4.697  -0.831  1.00  0.00           H  
HETATM  156  H81 UNL     1       4.105   6.292  -2.722  1.00  0.00           H  
HETATM  157  H82 UNL     1       2.709  -0.126  -3.035  1.00  0.00           H  
HETATM  158  H83 UNL     1       2.985   1.560  -4.441  1.00  0.00           H  
HETATM  159  H84 UNL     1       0.457  -0.804  -3.070  1.00  0.00           H  
HETATM  160  H85 UNL     1      -3.219   0.035  -5.267  1.00  0.00           H  
HETATM  161  H86 UNL     1       0.054   1.267  -6.486  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   87   88
CONECT    7    8   89   90
CONECT    8    9   91   92
CONECT    9   10   93   94
CONECT   10   11   95   96
CONECT   11   12   97   98
CONECT   12   13   99  100
CONECT   13   14  101  102
CONECT   14   15  103  104
CONECT   15   16  105  106
CONECT   16   17  107  108
CONECT   17   18  109  110
CONECT   18   19  111  112
CONECT   19   20  113  114
CONECT   20   21  115  116
CONECT   21   22  117  118
CONECT   22   23  119  120
CONECT   23   24  121  122
CONECT   24   25  123  124
CONECT   25   26  125  126
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30  127  128
CONECT   30   31  129  130
CONECT   31   32  131
CONECT   32   33   33   34
CONECT   34   35  132  133
CONECT   35   36  134  135
CONECT   36   37  136
CONECT   37   38   38   39
CONECT   39   40   41  137
CONECT   40  138
CONECT   41   42   43   44
CONECT   42  139  140  141
CONECT   43  142  143  144
CONECT   44   45  145  146
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  147
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  148
CONECT   53   54
CONECT   54   55  149  150
CONECT   55   56   70  151
CONECT   56   57
CONECT   57   58   68  152
CONECT   58   59   67
CONECT   59   60   60  153
CONECT   60   61
CONECT   61   62   62   67
CONECT   62   63   64
CONECT   63  154  155
CONECT   64   65   65
CONECT   65   66  156
CONECT   66   67   67
CONECT   68   69   70  157
CONECT   69  158
CONECT   70   71  159
CONECT   71   72
CONECT   72   73   73   74   75
CONECT   74  160
CONECT   75  161
END
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SMILES for HMDB0006459 (Hexacosanoyl-CoA)

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0006459 (Hexacosanoyl-CoA)

InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
C26:0-CoAChEBI
C26:0-coenzyme AChEBI
Cerotoyl-CoAChEBI
Cerotoyl-coenzyme AChEBI
Hexacosanoyl-CoA (N-C26:0CoA)ChEBI
Hexacosanoyl-coenzyme AChEBI
CoA(26:0)HMDB
Hexacosanoyl-CoAHMDB
Chemical FormulaC47H86N7O17P3S
Average Molecular Weight1146.209
Monoisotopic Molecular Weight1145.501374587
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Namecerotoyl-coa
CAS Registry Number99313-57-2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
InChI KeyFHLYYFPJDVYWQH-CPIGOPAHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.87ALOGPS
logP5.04ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity282.66 m³·mol⁻¹ChemAxon
Polarizability123.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+301.22130932474
DeepCCS[M-H]-299.49730932474
DeepCCS[M-2H]-334.09530932474
DeepCCS[M+Na]+308.230932474
AllCCS[M+H]+323.332859911
AllCCS[M+H-H2O]+323.732859911
AllCCS[M+NH4]+322.932859911
AllCCS[M+Na]+322.832859911
AllCCS[M-H]-276.632859911
AllCCS[M+Na-2H]-281.332859911
AllCCS[M+HCOO]-286.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.5 minutes32390414
Predicted by Siyang on May 30, 202218.1585 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.63 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid146.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4360.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid94.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid300.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid161.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid465.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid870.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1017.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)869.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1635.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid960.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1621.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid572.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid529.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate104.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA21.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 10V, Positive-QTOFsplash10-002r-1901440100-be2cb6c2191090fe572c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 20V, Positive-QTOFsplash10-0f79-1901622000-b08e5e670a96cf61ebb92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 40V, Positive-QTOFsplash10-0f79-2900310000-1d404b474b20b8fee7692016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 10V, Negative-QTOFsplash10-0059-2902131300-bde43e887248b77390ea2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 20V, Negative-QTOFsplash10-003r-2901110100-45ca204dcebfff70c1b52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 40V, Negative-QTOFsplash10-056r-7900000000-2c0e52b0c82b1e8166852016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 10V, Positive-QTOFsplash10-0002-0900000000-1085fa2af20a0dfa06442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 20V, Positive-QTOFsplash10-000i-3900000202-40c01c9de3627834fbae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 40V, Positive-QTOFsplash10-000i-0000149000-6d6f39c024375a1b351f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 10V, Negative-QTOFsplash10-0006-0900000000-a9918ff61f2464cb8d152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 20V, Negative-QTOFsplash10-002f-4901402400-a3ab78dd365d8bf194d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanoyl-CoA 40V, Negative-QTOFsplash10-004i-6903400300-a03f951b6d8319e16c972021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
  • Peroxisome
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023919
KNApSAcK IDNot Available
Chemspider ID23107092
KEGG Compound IDNot Available
BioCyc IDCPD1G-277
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25246198
PDB IDNot Available
ChEBI ID52966
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Long-chain-fatty-acid--CoA ligase 1
General function:
Involved in catalytic activity
Specific function:
Activation of long-chain fatty acids for both synthesis of cellular lipids, and degradation via beta-oxidation. Preferentially uses palmitoleate, oleate and linoleate.
Gene Name:
ACSL1
Uniprot ID:
P33121
Molecular weight:
77942.685