Hmdb loader

Showing metabocard for (2E)-Docosenoyl-CoA (HMDB0062226)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:21 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062226
Secondary Accession Numbers
  • HMDB62226
Metabolite Identification
Common Name(2E)-Docosenoyl-CoA
Descriptiontrans-docos-2-enoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. trans-docos-2-enoyl-CoA is a very strong basic compound (based on its pKa).
Structure
Data?1563866282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062226 ((2E)-Docosenoyl-CoA)


  Mrv1652305161800412D          

 71 73  0  0  0  0            999 V2000
   14.9789   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6934   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4078   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1223   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8368   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5513   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9802   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6947   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4091   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1236   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5526   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2670   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9815   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6960   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4104   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1249   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8394   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -8.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8355   -7.1174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4065   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -7.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -7.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6908   -7.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -8.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5638  -10.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2618  -12.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618  -12.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474  -13.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611  -14.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542  -14.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7311  -15.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4254  -16.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717  -16.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5116  -15.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417  -13.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212  -13.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937  -12.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222  -12.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353  -11.6104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -6.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -6.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832  -10.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484  -11.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 69 32  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062226 ((2E)-Docosenoyl-CoA)

HMDB0062226
     RDKit          3D
(2E)-Docosenoyl-CoA
147149  0  0  0  0  0  0  0  0999 V2000
   16.5461    1.2097   -2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522    1.4205   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1983    0.8881   -2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249   -0.5536   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423   -1.1775   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198   -0.6506   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8457   -1.3662    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4074   -0.8831    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252   -1.0903    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6289   -0.5624    3.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067    0.8581    4.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    1.9276    3.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724    2.1364    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233    1.1665    3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    0.8279    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -0.2125    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -0.5194    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.5562    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.1513    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.0761    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    0.4501   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.4858   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    1.7911   -2.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    2.4056   -1.3889 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.9262   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.6109   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.1623    0.7281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.2998    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.2442    2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.9624   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.0883   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.3934   -1.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.2232   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1309    1.4022   -2.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7114   -0.2361   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    0.5784   -3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -1.1961   -3.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932   -0.8950   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.5972   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -2.3968    0.5023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4378   -3.6449    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -3.0853   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7948   -1.6481    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8813   -0.0156    1.9306 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8847    0.3412    3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    0.8505    1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3813    0.5993    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3548   -0.3594    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7345    0.1200    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5834   -0.9398    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2223   -1.2476    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6530   -1.2690    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2730   -2.2155    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5977   -2.0074    0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8595   -0.9454    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0178   -0.3091   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2584   -0.8105    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8979    0.7564   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6852    1.1851   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5574    0.5632   -1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6006   -0.5017   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6660   -0.4195   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8164   -1.2010   -1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7469    0.5792   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2432    1.8768   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2097    2.8947   -1.2826 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.2886    2.7308   -2.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6124    2.7382   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7087    4.5030   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690    2.1005   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2531    0.3645   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1661    1.1022   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050    2.5416   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9692    1.0251   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    1.5082   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    1.1396   -3.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101   -0.7426   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196   -1.1054   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7319   -1.2120   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3169   -2.2653   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0209   -0.9142   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    0.4350   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062226 ((2E)-Docosenoyl-CoA)


  Mrv1652305161800412D          

 71 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0062226

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)

> <INCHI_KEY>
KRTIFNFQCJTGMV-UHFFFAOYSA-N

> <FORMULA>
C43H76N7O17P3S

> <MOLECULAR_WEIGHT>
1088.09

> <EXACT_MASS>
1087.423126183

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
113.9602411030016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.7592176015230927

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862538653223098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191391536460024

> <JCHEM_PKA_STRONGEST_BASIC>
6.412266322548324

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
266.39059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(docos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062226 ((2E)-Docosenoyl-CoA)

HMDB0062226
     RDKit          3D
(2E)-Docosenoyl-CoA
147149  0  0  0  0  0  0  0  0999 V2000
   16.5461    1.2097   -2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522    1.4205   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1983    0.8881   -2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249   -0.5536   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423   -1.1775   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198   -0.6506   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8457   -1.3662    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4074   -0.8831    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252   -1.0903    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6289   -0.5624    3.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067    0.8581    4.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    1.9276    3.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724    2.1364    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233    1.1665    3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    0.8279    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -0.2125    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -0.5194    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.5562    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.1513    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.0761    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    0.4501   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.4858   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    1.7911   -2.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    2.4056   -1.3889 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.9262   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.6109   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.1623    0.7281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.2998    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.2442    2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.9624   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.0883   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.3934   -1.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.2232   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.4422    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.7439   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    1.4022   -2.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7114   -0.2361   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    0.5784   -3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -1.1961   -3.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932   -0.8950   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.5972   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -2.3968    0.5023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4378   -3.6449    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -3.0853   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7948   -1.6481    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8813   -0.0156    1.9306 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8847    0.3412    3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    0.8505    1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3813    0.5993    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3548   -0.3594    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7345    0.1200    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5834   -0.9398    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2223   -1.2476    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6530   -1.2690    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2730   -2.2155    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5977   -2.0074    0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8595   -0.9454    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0178   -0.3091   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2584   -0.8105    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8979    0.7564   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6852    1.1851   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5574    0.5632   -1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6006   -0.5017   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6660   -0.4195   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8164   -1.2010   -1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7469    0.5792   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2432    1.8768   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2097    2.8947   -1.2826 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.2886    2.7308   -2.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6124    2.7382   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7087    4.5030   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690    2.1005   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2531    0.3645   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1661    1.1022   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050    2.5416   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9692    1.0251   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    1.5082   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    1.1396   -3.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101   -0.7426   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196   -1.1054   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7319   -1.2120   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3169   -2.2653   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0209   -0.9142   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    0.4350   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -2.4650    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267   -1.2374    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563   -1.4527    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6607    0.2049    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3233   -0.6661    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7327   -2.1835    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354   -1.1505    4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -0.9141    4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7532    1.0379    5.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226    1.0394    3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.9275    3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3694    1.7376    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241    2.3631    4.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394    3.1274    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    1.6847    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328    0.2692    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072    0.4898    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048    1.7620    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804    0.3020    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -1.1455    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -0.9728    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    0.4161   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -1.7989   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -2.4790    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -2.0467    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.9327    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.2398    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -0.0039   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.7155    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.8368    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -0.1353   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    0.7833   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.1695    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.8460    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    1.2811   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -0.6133    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.8704   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.3236    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    1.5937   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    1.8459   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425    0.6617   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720    0.0293   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    1.5587   -2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.6050   -4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -0.6711   -3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -2.0553   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3249   -0.0500   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4321   -1.4779   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2308   -3.6728   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9183    1.7111    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1111   -1.2171    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540   -0.7787    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0441    0.9510    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9339   -2.3285   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8178   -3.0143    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6631   -1.6674   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7607   -0.2892    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6133    2.0417   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3603    0.0540   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2221   -1.7681   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7295    0.5795   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2004    3.6269   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5083    4.7402   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 53 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 68 71  1  0
 66 51  1  0
 63 54  1  0
 63 57  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  6 83  1  0
  6 84  1  0
  7 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
  9 90  1  0
 10 91  1  0
 10 92  1  0
 11 93  1  0
 11 94  1  0
 12 95  1  0
 12 96  1  0
 13 97  1  0
 13 98  1  0
 14 99  1  0
 14100  1  0
 15101  1  0
 15102  1  0
 16103  1  0
 16104  1  0
 17105  1  0
 17106  1  0
 18107  1  0
 18108  1  0
 19109  1  0
 19110  1  0
 20111  1  0
 21112  1  0
 25113  1  0
 25114  1  0
 26115  1  0
 26116  1  0
 29117  1  0
 30118  1  0
 30119  1  0
 31120  1  0
 31121  1  0
 34122  1  0
 35123  1  0
 36124  1  0
 38125  1  0
 38126  1  0
 38127  1  0
 39128  1  0
 39129  1  0
 39130  1  0
 40131  1  0
 40132  1  0
 44133  1  0
 48134  1  0
 50135  1  0
 50136  1  0
 51137  1  0
 53138  1  0
 55139  1  0
 59140  1  0
 59141  1  0
 61142  1  0
 64143  1  0
 65144  1  0
 66145  1  0
 70146  1  0
 71147  1  0
M  END
Download

PDB for HMDB0062226 ((2E)-Docosenoyl-CoA)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0      27.961 -14.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.294 -13.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.628 -14.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.962 -13.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.295 -14.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.629 -13.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.963 -14.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.296 -13.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.630 -14.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.964 -13.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.297 -14.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.631 -13.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.965 -14.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.298 -13.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.632 -14.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.966 -13.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.299 -14.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.633 -13.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.967 -14.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.301 -13.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.627 -13.286   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.293 -14.056   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.293 -15.596   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      23.960 -13.286   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      22.626 -14.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.292 -13.286   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      19.959 -14.056   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      18.625 -13.286   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.291 -14.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.958 -13.286   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.624 -14.056   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.290 -13.286   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.956 -14.056   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.623 -13.286   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.956 -15.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.416 -15.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.496 -15.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.956 -17.136   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.623 -17.906   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      10.623 -19.446   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0       9.083 -19.446   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.163 -19.446   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.623 -20.986   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0       9.289 -21.756   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0       8.519 -20.422   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.059 -23.090   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.955 -22.526   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.955 -24.066   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.622 -24.836   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.461 -26.367   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.954 -26.688   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.328 -28.094   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.098 -29.428   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.068 -30.573   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.661 -29.946   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.254 -30.573   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       1.093 -32.104   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       0.008 -29.667   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       0.169 -28.136   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       1.576 -27.509   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       2.822 -28.415   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.184 -25.354   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.653 -25.193   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.215 -24.209   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.895 -22.703   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0       6.039 -21.673   0.000  0.00  0.00           P+0
HETATM   67  O   UNK     0       7.070 -22.817   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.625 -11.746   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.290 -11.746   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.009 -20.528   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.184 -20.642   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   68                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   69                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   64                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   62                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   52   55                                                  
CONECT   62   51   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   49                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70   71                                             
CONECT   67   66                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   66                                                            
CONECT   71   66                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
Download

3D PDB for HMDB0062226 ((2E)-Docosenoyl-CoA)

COMPND    HMDB0062226
HETATM    1  C1  UNL     1      16.546   1.210  -2.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.552   1.420  -3.242  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.198   0.888  -2.975  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.025  -0.554  -2.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.642  -1.177  -1.556  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.120  -0.651  -0.232  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.846  -1.366   0.873  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.407  -0.883   2.236  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.925  -1.090   2.491  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.629  -0.562   3.877  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.907   0.858   4.096  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.194   1.928   3.380  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.772   2.136   3.669  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.723   1.166   3.396  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.504   0.828   1.942  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.384  -0.213   1.854  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.155  -0.519   0.358  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.065  -1.556   0.268  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.781  -1.151   0.847  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.026  -0.076   0.178  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.359   0.450  -0.951  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.745   1.486  -1.710  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.386   1.791  -2.864  1.00  0.00           O  
HETATM   24  S1  UNL     1       3.318   2.406  -1.389  1.00  0.00           S  
HETATM   25  C23 UNL     1       2.294   1.926  -0.053  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.576   0.611  -0.361  1.00  0.00           C  
HETATM   27  N1  UNL     1       0.798   0.162   0.728  1.00  0.00           N  
HETATM   28  C25 UNL     1      -0.433   0.300   0.885  1.00  0.00           C  
HETATM   29  O2  UNL     1      -0.992  -0.244   2.081  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.399   0.962  -0.021  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.460  -0.088  -0.345  1.00  0.00           C  
HETATM   32  N2  UNL     1      -3.500   0.393  -1.197  1.00  0.00           N  
HETATM   33  C28 UNL     1      -4.772   0.223  -0.916  1.00  0.00           C  
HETATM   34  O3  UNL     1      -5.087  -0.442   0.238  1.00  0.00           O  
HETATM   35  C29 UNL     1      -5.795   0.744  -1.832  1.00  0.00           C  
HETATM   36  O4  UNL     1      -5.131   1.402  -2.908  1.00  0.00           O  
HETATM   37  C30 UNL     1      -6.711  -0.236  -2.460  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.635   0.578  -3.432  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.952  -1.196  -3.312  1.00  0.00           C  
HETATM   40  C33 UNL     1      -7.693  -0.895  -1.530  1.00  0.00           C  
HETATM   41  O5  UNL     1      -7.181  -1.597  -0.496  1.00  0.00           O  
HETATM   42  P1  UNL     1      -8.227  -2.397   0.502  1.00  0.00           P  
HETATM   43  O6  UNL     1      -7.438  -3.645   1.006  1.00  0.00           O  
HETATM   44  O7  UNL     1      -9.536  -3.085  -0.343  1.00  0.00           O  
HETATM   45  O8  UNL     1      -8.795  -1.648   1.839  1.00  0.00           O  
HETATM   46  P2  UNL     1      -8.881  -0.016   1.931  1.00  0.00           P  
HETATM   47  O9  UNL     1      -8.885   0.341   3.449  1.00  0.00           O  
HETATM   48  O10 UNL     1      -7.603   0.850   1.299  1.00  0.00           O  
HETATM   49  O11 UNL     1     -10.381   0.599   1.382  1.00  0.00           O  
HETATM   50  C34 UNL     1     -11.355  -0.359   1.504  1.00  0.00           C  
HETATM   51  C35 UNL     1     -12.735   0.120   1.064  1.00  0.00           C  
HETATM   52  O12 UNL     1     -13.583  -0.940   1.236  1.00  0.00           O  
HETATM   53  C36 UNL     1     -14.222  -1.248   0.055  1.00  0.00           C  
HETATM   54  N3  UNL     1     -15.653  -1.269   0.180  1.00  0.00           N  
HETATM   55  C37 UNL     1     -16.273  -2.215   0.937  1.00  0.00           C  
HETATM   56  N4  UNL     1     -17.598  -2.007   0.886  1.00  0.00           N  
HETATM   57  C38 UNL     1     -17.859  -0.945   0.111  1.00  0.00           C  
HETATM   58  C39 UNL     1     -19.018  -0.309  -0.275  1.00  0.00           C  
HETATM   59  N5  UNL     1     -20.258  -0.811   0.195  1.00  0.00           N  
HETATM   60  N6  UNL     1     -18.898   0.756  -1.082  1.00  0.00           N  
HETATM   61  C40 UNL     1     -17.685   1.185  -1.499  1.00  0.00           C  
HETATM   62  N7  UNL     1     -16.557   0.563  -1.121  1.00  0.00           N  
HETATM   63  C41 UNL     1     -16.601  -0.502  -0.320  1.00  0.00           C  
HETATM   64  C42 UNL     1     -13.666  -0.419  -1.034  1.00  0.00           C  
HETATM   65  O13 UNL     1     -12.816  -1.201  -1.860  1.00  0.00           O  
HETATM   66  C43 UNL     1     -12.747   0.579  -0.349  1.00  0.00           C  
HETATM   67  O14 UNL     1     -13.243   1.877  -0.465  1.00  0.00           O  
HETATM   68  P3  UNL     1     -12.210   2.895  -1.283  1.00  0.00           P  
HETATM   69  O15 UNL     1     -12.289   2.731  -2.784  1.00  0.00           O  
HETATM   70  O16 UNL     1     -10.612   2.738  -0.813  1.00  0.00           O  
HETATM   71  O17 UNL     1     -12.709   4.503  -0.967  1.00  0.00           O  
HETATM   72  H1  UNL     1      17.269   2.100  -2.107  1.00  0.00           H  
HETATM   73  H2  UNL     1      17.253   0.365  -2.372  1.00  0.00           H  
HETATM   74  H3  UNL     1      16.166   1.102  -1.143  1.00  0.00           H  
HETATM   75  H4  UNL     1      15.505   2.542  -3.411  1.00  0.00           H  
HETATM   76  H5  UNL     1      15.969   1.025  -4.220  1.00  0.00           H  
HETATM   77  H6  UNL     1      13.677   1.508  -2.184  1.00  0.00           H  
HETATM   78  H7  UNL     1      13.579   1.140  -3.903  1.00  0.00           H  
HETATM   79  H8  UNL     1      12.910  -0.743  -2.673  1.00  0.00           H  
HETATM   80  H9  UNL     1      14.420  -1.105  -3.643  1.00  0.00           H  
HETATM   81  H10 UNL     1      15.732  -1.212  -1.546  1.00  0.00           H  
HETATM   82  H11 UNL     1      14.317  -2.265  -1.567  1.00  0.00           H  
HETATM   83  H12 UNL     1      13.021  -0.914  -0.190  1.00  0.00           H  
HETATM   84  H13 UNL     1      14.185   0.435  -0.129  1.00  0.00           H  
HETATM   85  H14 UNL     1      14.636  -2.465   0.840  1.00  0.00           H  
HETATM   86  H15 UNL     1      15.927  -1.237   0.801  1.00  0.00           H  
HETATM   87  H16 UNL     1      14.956  -1.453   2.995  1.00  0.00           H  
HETATM   88  H17 UNL     1      14.661   0.205   2.308  1.00  0.00           H  
HETATM   89  H18 UNL     1      12.323  -0.666   1.706  1.00  0.00           H  
HETATM   90  H19 UNL     1      12.733  -2.184   2.524  1.00  0.00           H  
HETATM   91  H20 UNL     1      13.335  -1.151   4.546  1.00  0.00           H  
HETATM   92  H21 UNL     1      11.629  -0.914   4.178  1.00  0.00           H  
HETATM   93  H22 UNL     1      12.753   1.038   5.235  1.00  0.00           H  
HETATM   94  H23 UNL     1      14.023   1.039   3.985  1.00  0.00           H  
HETATM   95  H24 UNL     1      12.741   2.927   3.526  1.00  0.00           H  
HETATM   96  H25 UNL     1      12.369   1.738   2.256  1.00  0.00           H  
HETATM   97  H26 UNL     1      10.724   2.363   4.802  1.00  0.00           H  
HETATM   98  H27 UNL     1      10.439   3.127   3.187  1.00  0.00           H  
HETATM   99  H28 UNL     1       8.731   1.685   3.717  1.00  0.00           H  
HETATM  100  H29 UNL     1       9.733   0.269   4.049  1.00  0.00           H  
HETATM  101  H30 UNL     1      10.407   0.490   1.455  1.00  0.00           H  
HETATM  102  H31 UNL     1       9.105   1.762   1.462  1.00  0.00           H  
HETATM  103  H32 UNL     1       7.480   0.302   2.259  1.00  0.00           H  
HETATM  104  H33 UNL     1       8.625  -1.146   2.365  1.00  0.00           H  
HETATM  105  H34 UNL     1       9.110  -0.973   0.003  1.00  0.00           H  
HETATM  106  H35 UNL     1       7.885   0.416  -0.095  1.00  0.00           H  
HETATM  107  H36 UNL     1       6.952  -1.799  -0.818  1.00  0.00           H  
HETATM  108  H37 UNL     1       7.437  -2.479   0.772  1.00  0.00           H  
HETATM  109  H38 UNL     1       5.076  -2.047   0.873  1.00  0.00           H  
HETATM  110  H39 UNL     1       5.920  -0.933   1.940  1.00  0.00           H  
HETATM  111  H40 UNL     1       4.144   0.240   0.761  1.00  0.00           H  
HETATM  112  H41 UNL     1       6.265  -0.004  -1.466  1.00  0.00           H  
HETATM  113  H42 UNL     1       1.458   2.715   0.123  1.00  0.00           H  
HETATM  114  H43 UNL     1       2.737   1.837   0.954  1.00  0.00           H  
HETATM  115  H44 UNL     1       2.322  -0.135  -0.647  1.00  0.00           H  
HETATM  116  H45 UNL     1       0.961   0.783  -1.290  1.00  0.00           H  
HETATM  117  H46 UNL     1      -1.404  -1.169   1.967  1.00  0.00           H  
HETATM  118  H47 UNL     1      -1.834   1.846   0.461  1.00  0.00           H  
HETATM  119  H48 UNL     1      -0.981   1.281  -0.975  1.00  0.00           H  
HETATM  120  H49 UNL     1      -2.795  -0.613   0.567  1.00  0.00           H  
HETATM  121  H50 UNL     1      -1.896  -0.870  -0.936  1.00  0.00           H  
HETATM  122  H51 UNL     1      -4.672  -1.324   0.509  1.00  0.00           H  
HETATM  123  H52 UNL     1      -6.357   1.594  -1.333  1.00  0.00           H  
HETATM  124  H53 UNL     1      -4.312   1.846  -2.564  1.00  0.00           H  
HETATM  125  H54 UNL     1      -7.142   0.662  -4.408  1.00  0.00           H  
HETATM  126  H55 UNL     1      -8.572   0.029  -3.546  1.00  0.00           H  
HETATM  127  H56 UNL     1      -7.847   1.559  -2.986  1.00  0.00           H  
HETATM  128  H57 UNL     1      -6.654  -1.605  -4.091  1.00  0.00           H  
HETATM  129  H58 UNL     1      -5.084  -0.671  -3.758  1.00  0.00           H  
HETATM  130  H59 UNL     1      -5.530  -2.055  -2.748  1.00  0.00           H  
HETATM  131  H60 UNL     1      -8.325  -0.050  -1.128  1.00  0.00           H  
HETATM  132  H61 UNL     1      -8.432  -1.478  -2.145  1.00  0.00           H  
HETATM  133  H62 UNL     1      -9.231  -3.673  -1.077  1.00  0.00           H  
HETATM  134  H63 UNL     1      -7.918   1.711   0.877  1.00  0.00           H  
HETATM  135  H64 UNL     1     -11.111  -1.217   0.841  1.00  0.00           H  
HETATM  136  H65 UNL     1     -11.454  -0.779   2.536  1.00  0.00           H  
HETATM  137  H66 UNL     1     -13.044   0.951   1.751  1.00  0.00           H  
HETATM  138  H67 UNL     1     -13.934  -2.329  -0.151  1.00  0.00           H  
HETATM  139  H68 UNL     1     -15.818  -3.014   1.499  1.00  0.00           H  
HETATM  140  H69 UNL     1     -20.663  -1.667  -0.187  1.00  0.00           H  
HETATM  141  H70 UNL     1     -20.761  -0.289   0.945  1.00  0.00           H  
HETATM  142  H71 UNL     1     -17.613   2.042  -2.145  1.00  0.00           H  
HETATM  143  H72 UNL     1     -14.360   0.054  -1.724  1.00  0.00           H  
HETATM  144  H73 UNL     1     -12.222  -1.768  -1.289  1.00  0.00           H  
HETATM  145  H74 UNL     1     -11.729   0.580  -0.785  1.00  0.00           H  
HETATM  146  H75 UNL     1     -10.200   3.627  -0.774  1.00  0.00           H  
HETATM  147  H76 UNL     1     -13.508   4.740  -1.513  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7   83   84
CONECT    7    8   85   86
CONECT    8    9   87   88
CONECT    9   10   89   90
CONECT   10   11   91   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17  103  104
CONECT   17   18  105  106
CONECT   18   19  107  108
CONECT   19   20  109  110
CONECT   20   21   21  111
CONECT   21   22  112
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  113  114
CONECT   26   27  115  116
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  117
CONECT   30   31  118  119
CONECT   31   32  120  121
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  122
CONECT   35   36   37  123
CONECT   36  124
CONECT   37   38   39   40
CONECT   38  125  126  127
CONECT   39  128  129  130
CONECT   40   41  131  132
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  133
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  134
CONECT   49   50
CONECT   50   51  135  136
CONECT   51   52   66  137
CONECT   52   53
CONECT   53   54   64  138
CONECT   54   55   63
CONECT   55   56   56  139
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  140  141
CONECT   60   61   61
CONECT   61   62  142
CONECT   62   63   63
CONECT   64   65   66  143
CONECT   65  144
CONECT   66   67  145
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  146
CONECT   71  147
END
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SMILES for HMDB0062226 ((2E)-Docosenoyl-CoA)

CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0062226 ((2E)-Docosenoyl-CoA)

InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-Docosenoyl-CoA(4-)HMDB
(e)-2-Docosenoyl-coenzyme A(4-)HMDB
trans-2-Docosenoyl-coenzyme A(4-)HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acidHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphateHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acidHMDB
Chemical FormulaC43H76N7O17P3S
Average Molecular Weight1088.09
Monoisotopic Molecular Weight1087.423126183
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(docos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)
InChI KeyKRTIFNFQCJTGMV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl 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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.7338344603221074ChemAxon
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.17ALOGPS
logP3.76ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.41ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity266.39 m³·mol⁻¹ChemAxon
Polarizability113.96 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-2H]-298.96530932474
DeepCCS[M+Na]+272.74130932474
AllCCS[M+H]+309.832859911
AllCCS[M+H-H2O]+310.332859911
AllCCS[M+NH4]+309.332859911
AllCCS[M+Na]+309.132859911
AllCCS[M-H]-307.332859911
AllCCS[M+Na-2H]-313.132859911
AllCCS[M+HCOO]-319.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-bae80b13946bcb6d30482019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 20V, Positive-QTOFsplash10-000j-1907320000-42cb01527863d7e876532019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-99a16b77107308a4c01a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 10V, Negative-QTOFsplash10-015i-9604241500-0dcf905617f5c6ada8602019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 20V, Negative-QTOFsplash10-001i-4901120100-6e3e03c29bed62340ca82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-b83d1a00ea2d13cf088b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 10V, Positive-QTOFsplash10-000i-9000000000-bbbedceff9e09a50488e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 20V, Positive-QTOFsplash10-0g2i-9000100314-763994e83fb5600deedf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 40V, Positive-QTOFsplash10-001i-0000390000-52168d20c6801e300acf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 10V, Negative-QTOFsplash10-000i-9000000000-263c8c34a8f07572858f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 20V, Negative-QTOFsplash10-00n0-9001202200-44c63e7d6bbc409f23ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Docosenoyl-CoA 40V, Negative-QTOFsplash10-00ou-9002200100-4a02df38338b9d6fa86a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85517744
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.