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Showing metabocard for Eicosatetranoyl coenzyme A (HMDB0060184)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:02:29 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060184
Secondary Accession Numbers
  • HMDB60184
Metabolite Identification
Common NameEicosatetranoyl coenzyme A
DescriptionEicosatetranoyl coenzyme A belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Eicosatetranoyl coenzyme A is a strong basic compound (based on its pKa).
Structure
Data?1563866025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060184 (Eicosatetranoyl coenzyme A)


  Mrv0541 05091314022D          

 69 71  0  0  0  0            999 V2000
   -5.0429   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   17.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   17.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   16.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   15.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   14.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   15.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   15.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   16.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   18.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   18.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   20.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   17.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   21.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663   22.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7884   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   18.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   22.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   20.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4921   20.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2990   16.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6129   22.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4889   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   21.2594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   23.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   17.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   16.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   19.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   20.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   15.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   15.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   19.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   18.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8435   20.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988   18.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   18.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   19.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   17.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2398   21.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   19.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   19.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300   18.9110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994   19.5230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   18.5876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   17.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
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 25 24  1  0  0  0  0
 30 26  1  1  0  0  0
 31 22  1  0  0  0  0
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 37 33  2  0  0  0  0
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 68 65  1  0  0  0  0
 69 25  1  0  0  0  0
 69 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060184 (Eicosatetranoyl coenzyme A)

HMDB0060184
     RDKit          3D
Eicosatetranoyl coenzyme A
135137  0  0  0  0  0  0  0  0999 V2000
   17.5022    2.2561    1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1897    2.2862    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1401    1.6242    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683    0.5591    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908   -0.1370   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -1.5350    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183   -2.5808   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1454   -2.5188   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -3.2878   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -2.9188    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -1.6420    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244   -0.4353   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    0.2639   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -0.0164   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    1.1741   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.1136   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -0.0439   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -0.2037   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.9454   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.3355   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.7978   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.6089   -0.2458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.7901    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7499    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.3929    2.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.5164    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.1670    3.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.9357    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.4201    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -2.2866    1.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.5496    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4688   -0.4369    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3311   -0.3107    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5039   -0.8181    0.4670 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4245   -1.9035    1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6869   -1.1957   -0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.6236    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0069    1.5676    2.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629    2.6739    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5830    0.0685    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5657   -0.8931    0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7225   -0.8106    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7815   -1.0576    0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0110   -0.4598    0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1183   -1.0820    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0565   -0.1760    1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5447    1.0432    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0686    2.3038    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3774    2.5370    1.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2835    3.3468    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0353    3.2227    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5536    1.9750    0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2495    0.8612    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4062   -0.5541   -1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8168   -1.4077   -2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8996   -0.4493   -1.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2835   -1.1225   -2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5376   -0.2661   -3.3913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1083   -0.5071   -3.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755   -0.5118   -4.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7166    1.4052   -3.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4181    1.4689    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628    2.0526    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6936    3.2256    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8840    3.3883    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3537    1.9876   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819    2.0524    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889    0.1514    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5961    0.3691   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783    0.0276   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0259   -1.7561    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -3.6158    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447   -3.0673   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607   -1.4965   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   -4.3817   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627   -3.7639    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -1.7678   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.4179    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -0.0050    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    1.1689   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040   -0.9789   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711   -0.0324   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    1.3412   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839    2.0729   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    1.0581   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    2.0960   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    0.0032   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -0.9686   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.1018   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979   -0.5080   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    1.8333   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    0.8489    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.8765    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    3.7898    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    1.9519    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.8740    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.8051    4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.5488    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -2.0605    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -1.9428    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.5489    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -2.8080    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.5027    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.1522   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.5415   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    1.5312   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    1.1163   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.3602   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.4491   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.2035   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.1406    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.6736    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -0.7484   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    2.7616   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0140    1.1010    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843   -0.1261    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0844   -1.9014    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778   -2.1560   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2692   -2.1621    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4821    3.0935    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2371    2.1546    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3844    4.0408    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8668    0.4593   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6722   -1.0380   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6597    0.6327   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3686   -1.4838   -5.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2335    1.9404   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  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  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 13 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 15 92  1  0
 16 93  1  0
 16 94  1  0
 17 95  1  0
 17 96  1  0
 18 97  1  0
 18 98  1  0
 19 99  1  0
 19100  1  0
 23101  1  0
 23102  1  0
 24103  1  0
 24104  1  0
 27105  1  0
 28106  1  0
 28107  1  0
 29108  1  0
 29109  1  0
 32110  1  0
 33111  1  1
 34112  1  0
 36113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 37118  1  0
 38119  1  0
 38120  1  0
 42121  1  0
 46122  1  0
 48123  1  0
 48124  1  0
 49125  1  6
 51126  1  6
 53127  1  0
 57128  1  0
 57129  1  0
 59130  1  0
 62131  1  6
 63132  1  0
 64133  1  1
 68134  1  0
 69135  1  0
M  END
Download

3D SDF for HMDB0060184 (Eicosatetranoyl coenzyme A)


  Mrv0541 05091314022D          

 69 71  0  0  0  0            999 V2000
   -5.0429   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   17.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   17.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   16.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   15.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   14.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   15.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   15.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   16.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   18.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   18.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   20.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   17.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   21.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663   22.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   20.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7884   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   18.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   22.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   20.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4921   20.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2990   16.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6129   22.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4409   21.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   21.2594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   23.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   17.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   16.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   19.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   20.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   15.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   15.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   19.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   18.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700   18.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   18.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   20.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988   18.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   18.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   19.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   17.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2398   21.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   19.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   19.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300   18.9110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994   19.5230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   18.5876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   17.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 30 26  1  1  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 37 33  2  0  0  0  0
 38 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 34  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 24  1  4  0  0  0
 43 31  2  0  0  0  0
 44 23  1  4  0  0  0
 44 39  2  0  0  0  0
 45 28  2  0  0  0  0
 45 37  1  0  0  0  0
 46 28  1  0  0  0  0
 46 38  2  0  0  0  0
 47 29  2  0  0  0  0
 47 33  1  0  0  0  0
 48 29  1  0  0  0  0
 48 38  1  0  0  0  0
 40 48  1  1  0  0  0
 49 31  1  0  0  0  0
 50 32  2  0  0  0  0
 34 51  1  6  0  0  0
 36 52  1  6  0  0  0
 53 39  1  0  0  0  0
 61 26  1  0  0  0  0
 62 27  1  0  0  0  0
 63 30  1  0  0  0  0
 63 40  1  0  0  0  0
 35 64  1  6  0  0  0
 66 54  1  0  0  0  0
 66 55  1  0  0  0  0
 66 56  2  0  0  0  0
 66 64  1  0  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 65  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 62  1  0  0  0  0
 68 65  1  0  0  0  0
 69 25  1  0  0  0  0
 69 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060184

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36-,40-/m1/s1

> <INCHI_KEY>
PLHICYKOPITJJT-SQQKTXSXSA-N

> <FORMULA>
C41H66N7O17P3S

> <MOLECULAR_WEIGHT>
1053.986

> <EXACT_MASS>
1053.344873947

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
104.78035468594358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
0.2384686885144661

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9025255967499652

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206482635950914

> <JCHEM_PKA_STRONGEST_BASIC>
4.936698900481888

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
260.56170000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060184 (Eicosatetranoyl coenzyme A)

HMDB0060184
     RDKit          3D
Eicosatetranoyl coenzyme A
135137  0  0  0  0  0  0  0  0999 V2000
   17.5022    2.2561    1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1897    2.2862    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1401    1.6242    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683    0.5591    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908   -0.1370   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -1.5350    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183   -2.5808   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1454   -2.5188   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -3.2878   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -2.9188    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -1.6420    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244   -0.4353   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    0.2639   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -0.0164   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    1.1741   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.1136   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -0.0439   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -0.2037   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.9454   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.3355   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.7978   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.6089   -0.2458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.7901    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7499    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.3929    2.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.5164    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.1670    3.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.9357    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.4201    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -2.2866    1.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.5496    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -1.8176    2.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.4369    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3311   -0.3107    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.5235   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.7437   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.6872   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654   -0.6582    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -0.6959   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039   -0.8181    0.4670 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4245   -1.9035    1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6869   -1.1957   -0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.6236    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3632    1.2167    0.9459 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.0069    1.5676    2.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629    2.6739    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3623    0.1247    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5830    0.0685    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5657   -0.8931    0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7225   -0.8106    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7815   -1.0576    0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0110   -0.4598    0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1183   -1.0820    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0565   -0.1760    1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5447    1.0432    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0686    2.3038    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3774    2.5370    1.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2835    3.3468    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0353    3.2227    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5536    1.9750    0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2495    0.8612    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4062   -0.5541   -1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8168   -1.4077   -2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8996   -0.4493   -1.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2835   -1.1225   -2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5376   -0.2661   -3.3913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1083   -0.5071   -3.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3755   -0.5118   -4.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7166    1.4052   -3.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4181    1.4689    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628    2.0526    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6936    3.2256    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8840    3.3883    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3537    1.9876   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819    2.0524    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889    0.1514    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5961    0.3691   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783    0.0276   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0259   -1.7561    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -3.6158    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447   -3.0673   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607   -1.4965   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   -4.3817   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627   -3.7639    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -1.7678   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.4179    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -0.0050    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    1.1689   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040   -0.9789   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711   -0.0324   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    1.3412   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839    2.0729   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    1.0581   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    2.0960   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    0.0032   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -0.9686   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.1018   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979   -0.5080   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    1.8333   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    0.8489    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.8765    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    3.7898    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    1.9519    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.8740    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.8051    4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.5488    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -2.0605    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -1.9428    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.5489    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -2.8080    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.5027    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.1522   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.5415   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    1.5312   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    1.1163   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.3602   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.4491   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.2035   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.1406    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.6736    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -0.7484   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    2.7616   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4843   -0.1261    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END
Download

PDB for HMDB0060184 (Eicosatetranoyl coenzyme A)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.413  34.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.717  30.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.807  32.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.917  32.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.430  32.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.934  30.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.926  29.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.430  28.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.422  27.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.909  27.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.901  26.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.389  26.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.885  28.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.372  28.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.868  29.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.877  30.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.372  32.369   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.381  33.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.877  34.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.364  35.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.356  34.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.717  31.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.725  30.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.685  32.369   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.676  33.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.815  38.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.766  32.951   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.505  39.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.270  42.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.328  38.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.205  31.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.844  34.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.743  42.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.800  38.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.452  37.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.758  30.040   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.277  42.144   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.090  40.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.246  29.749   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.509  39.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.262  31.496   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      27.931  43.538   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       4.197  32.660   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       9.238  30.913   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      28.158  40.881   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      25.971  39.355   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      24.619  43.065   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      23.561  40.809   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       4.701  30.040   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.340  35.861   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.195  37.519   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.766  28.876   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.742  28.294   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.244  36.719   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.442  33.882   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.424  34.702   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.090  34.931   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.508  37.955   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.238  34.193   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.327  35.201   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.311  36.734   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.279  33.242   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.981  39.875   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.261  35.900   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      15.287  36.152   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      19.843  35.301   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      16.799  36.443   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      14.783  34.697   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0       0.164  33.242   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    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   21                                                       
CONECT   21   20   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   44                                                       
CONECT   24   25   43                                                       
CONECT   25   24   69                                                       
CONECT   26   30   61                                                       
CONECT   27   41   62                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   26   35   63                                                  
CONECT   31   22   43   49                                                  
CONECT   32   21   50   69                                                  
CONECT   33   37   38   47                                                  
CONECT   34   35   40   51                                                  
CONECT   35   30   34   64                                                  
CONECT   36   39   41   52                                                  
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   53                                                  
CONECT   40   34   48   63                                                  
CONECT   41    2    3   27   36                                             
CONECT   42   37                                                            
CONECT   43   24   31                                                       
CONECT   44   23   39                                                       
CONECT   45   28   37                                                       
CONECT   46   28   38                                                       
CONECT   47   29   33                                                       
CONECT   48   29   38   40                                                  
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   36                                                            
CONECT   53   39                                                            
CONECT   54   66                                                            
CONECT   55   66                                                            
CONECT   56   66                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   26   67                                                       
CONECT   62   27   68                                                       
CONECT   63   30   40                                                       
CONECT   64   35   66                                                       
CONECT   65   67   68                                                       
CONECT   66   54   55   56   64                                             
CONECT   67   57   58   61   65                                             
CONECT   68   59   60   62   65                                             
CONECT   69   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
Download

3D PDB for HMDB0060184 (Eicosatetranoyl coenzyme A)

COMPND    HMDB0060184
HETATM    1  C1  UNL     1      17.502   2.256   1.633  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.190   2.286   0.833  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.140   1.624   1.605  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.468   0.559   1.238  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.691  -0.137  -0.046  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.087  -1.535   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.418  -2.581  -0.197  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.145  -2.519  -0.940  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.085  -3.288  -0.237  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.960  -2.919   0.229  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.303  -1.642   0.256  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.924  -0.435  -0.245  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.459   0.264  -1.246  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.247  -0.016  -2.053  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.332   1.174  -1.854  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.049   1.114  -2.597  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.162  -0.044  -2.305  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.732  -0.204  -0.893  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.999   0.945  -0.289  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.750   1.335  -0.940  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.392   0.798  -1.969  1.00  0.00           O  
HETATM   22  S1  UNL     1       2.709   2.609  -0.246  1.00  0.00           S  
HETATM   23  C21 UNL     1       2.980   2.790   1.514  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.306   1.750   2.345  1.00  0.00           C  
HETATM   25  N1  UNL     1       2.613   0.393   2.045  1.00  0.00           N  
HETATM   26  C23 UNL     1       1.798  -0.516   2.503  1.00  0.00           C  
HETATM   27  O2  UNL     1       0.667  -0.167   3.262  1.00  0.00           O  
HETATM   28  C24 UNL     1       2.070  -1.936   2.212  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.933  -2.420   1.292  1.00  0.00           C  
HETATM   30  N2  UNL     1      -0.321  -2.287   1.893  1.00  0.00           N  
HETATM   31  C26 UNL     1      -1.320  -1.550   1.795  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.416  -1.818   2.672  1.00  0.00           O  
HETATM   33  C27 UNL     1      -1.469  -0.437   0.867  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.331  -0.311   0.075  1.00  0.00           O  
HETATM   35  C28 UNL     1      -2.635  -0.523  -0.084  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.593   0.744  -0.952  1.00  0.00           C  
HETATM   37  C30 UNL     1      -2.361  -1.687  -1.029  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.965  -0.658   0.584  1.00  0.00           C  
HETATM   39  O5  UNL     1      -5.018  -0.696  -0.343  1.00  0.00           O  
HETATM   40  P1  UNL     1      -6.504  -0.818   0.467  1.00  0.00           P  
HETATM   41  O6  UNL     1      -6.425  -1.903   1.541  1.00  0.00           O  
HETATM   42  O7  UNL     1      -7.687  -1.196  -0.673  1.00  0.00           O  
HETATM   43  O8  UNL     1      -6.840   0.624   1.279  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.363   1.217   0.946  1.00  0.00           P  
HETATM   45  O9  UNL     1      -9.007   1.568   2.290  1.00  0.00           O  
HETATM   46  O10 UNL     1      -8.263   2.674   0.080  1.00  0.00           O  
HETATM   47  O11 UNL     1      -9.362   0.125   0.166  1.00  0.00           O  
HETATM   48  C32 UNL     1     -10.583   0.069   0.794  1.00  0.00           C  
HETATM   49  C33 UNL     1     -11.566  -0.893   0.163  1.00  0.00           C  
HETATM   50  O12 UNL     1     -12.723  -0.811   0.940  1.00  0.00           O  
HETATM   51  C34 UNL     1     -13.781  -1.058   0.081  1.00  0.00           C  
HETATM   52  N3  UNL     1     -15.011  -0.460   0.543  1.00  0.00           N  
HETATM   53  C35 UNL     1     -16.118  -1.082   0.979  1.00  0.00           C  
HETATM   54  N4  UNL     1     -17.057  -0.176   1.321  1.00  0.00           N  
HETATM   55  C36 UNL     1     -16.545   1.043   1.102  1.00  0.00           C  
HETATM   56  C37 UNL     1     -17.069   2.304   1.280  1.00  0.00           C  
HETATM   57  N5  UNL     1     -18.377   2.537   1.776  1.00  0.00           N  
HETATM   58  N6  UNL     1     -16.283   3.347   0.961  1.00  0.00           N  
HETATM   59  C38 UNL     1     -15.035   3.223   0.486  1.00  0.00           C  
HETATM   60  N7  UNL     1     -14.554   1.975   0.323  1.00  0.00           N  
HETATM   61  C39 UNL     1     -15.250   0.861   0.609  1.00  0.00           C  
HETATM   62  C40 UNL     1     -13.406  -0.554  -1.266  1.00  0.00           C  
HETATM   63  O13 UNL     1     -13.817  -1.408  -2.293  1.00  0.00           O  
HETATM   64  C41 UNL     1     -11.900  -0.449  -1.202  1.00  0.00           C  
HETATM   65  O14 UNL     1     -11.284  -1.123  -2.229  1.00  0.00           O  
HETATM   66  P3  UNL     1     -10.538  -0.266  -3.391  1.00  0.00           P  
HETATM   67  O15 UNL     1      -9.108  -0.507  -3.671  1.00  0.00           O  
HETATM   68  O16 UNL     1     -11.376  -0.512  -4.867  1.00  0.00           O  
HETATM   69  O17 UNL     1     -10.717   1.405  -3.066  1.00  0.00           O  
HETATM   70  H1  UNL     1      17.418   1.469   2.416  1.00  0.00           H  
HETATM   71  H2  UNL     1      18.363   2.053   0.962  1.00  0.00           H  
HETATM   72  H3  UNL     1      17.694   3.226   2.125  1.00  0.00           H  
HETATM   73  H4  UNL     1      15.884   3.388   0.786  1.00  0.00           H  
HETATM   74  H5  UNL     1      16.354   1.988  -0.196  1.00  0.00           H  
HETATM   75  H6  UNL     1      14.882   2.052   2.581  1.00  0.00           H  
HETATM   76  H7  UNL     1      13.689   0.151   1.920  1.00  0.00           H  
HETATM   77  H8  UNL     1      15.596   0.369  -0.549  1.00  0.00           H  
HETATM   78  H9  UNL     1      13.878   0.028  -0.747  1.00  0.00           H  
HETATM   79  H10 UNL     1      16.026  -1.756   0.752  1.00  0.00           H  
HETATM   80  H11 UNL     1      14.795  -3.616   0.022  1.00  0.00           H  
HETATM   81  H12 UNL     1      13.345  -3.067  -1.922  1.00  0.00           H  
HETATM   82  H13 UNL     1      12.861  -1.496  -1.151  1.00  0.00           H  
HETATM   83  H14 UNL     1      12.375  -4.382  -0.122  1.00  0.00           H  
HETATM   84  H15 UNL     1      10.363  -3.764   0.719  1.00  0.00           H  
HETATM   85  H16 UNL     1       9.247  -1.768  -0.171  1.00  0.00           H  
HETATM   86  H17 UNL     1      10.073  -1.418   1.376  1.00  0.00           H  
HETATM   87  H18 UNL     1      11.829  -0.005   0.247  1.00  0.00           H  
HETATM   88  H19 UNL     1      11.020   1.169  -1.538  1.00  0.00           H  
HETATM   89  H20 UNL     1       8.804  -0.979  -1.866  1.00  0.00           H  
HETATM   90  H21 UNL     1       9.571  -0.032  -3.136  1.00  0.00           H  
HETATM   91  H22 UNL     1       8.184   1.341  -0.763  1.00  0.00           H  
HETATM   92  H23 UNL     1       8.884   2.073  -2.215  1.00  0.00           H  
HETATM   93  H24 UNL     1       7.292   1.058  -3.699  1.00  0.00           H  
HETATM   94  H25 UNL     1       6.542   2.096  -2.464  1.00  0.00           H  
HETATM   95  H26 UNL     1       5.307   0.003  -3.015  1.00  0.00           H  
HETATM   96  H27 UNL     1       6.723  -0.969  -2.605  1.00  0.00           H  
HETATM   97  H28 UNL     1       5.049  -1.102  -0.867  1.00  0.00           H  
HETATM   98  H29 UNL     1       6.598  -0.508  -0.265  1.00  0.00           H  
HETATM   99  H30 UNL     1       5.735   1.833  -0.368  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.880   0.849   0.801  1.00  0.00           H  
HETATM  101  H32 UNL     1       4.072   2.876   1.741  1.00  0.00           H  
HETATM  102  H33 UNL     1       2.564   3.790   1.810  1.00  0.00           H  
HETATM  103  H34 UNL     1       2.616   1.952   3.414  1.00  0.00           H  
HETATM  104  H35 UNL     1       1.181   1.874   2.277  1.00  0.00           H  
HETATM  105  H36 UNL     1       0.360  -0.805   4.009  1.00  0.00           H  
HETATM  106  H37 UNL     1       2.093  -2.549   3.136  1.00  0.00           H  
HETATM  107  H38 UNL     1       3.041  -2.061   1.716  1.00  0.00           H  
HETATM  108  H39 UNL     1       1.124  -1.943   0.329  1.00  0.00           H  
HETATM  109  H40 UNL     1       1.126  -3.549   1.196  1.00  0.00           H  
HETATM  110  H41 UNL     1      -2.654  -2.808   2.739  1.00  0.00           H  
HETATM  111  H42 UNL     1      -1.568   0.503   1.503  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.494   0.152  -0.781  1.00  0.00           H  
HETATM  113  H44 UNL     1      -2.153   0.541  -1.947  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.955   1.531  -0.461  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.619   1.116  -1.101  1.00  0.00           H  
HETATM  116  H47 UNL     1      -2.296  -1.360  -2.093  1.00  0.00           H  
HETATM  117  H48 UNL     1      -3.159  -2.449  -0.998  1.00  0.00           H  
HETATM  118  H49 UNL     1      -1.411  -2.204  -0.775  1.00  0.00           H  
HETATM  119  H50 UNL     1      -4.092   0.141   1.326  1.00  0.00           H  
HETATM  120  H51 UNL     1      -3.974  -1.674   1.087  1.00  0.00           H  
HETATM  121  H52 UNL     1      -7.458  -0.748  -1.510  1.00  0.00           H  
HETATM  122  H53 UNL     1      -9.010   2.762  -0.567  1.00  0.00           H  
HETATM  123  H54 UNL     1     -11.014   1.101   0.736  1.00  0.00           H  
HETATM  124  H55 UNL     1     -10.484  -0.126   1.892  1.00  0.00           H  
HETATM  125  H56 UNL     1     -11.084  -1.901   0.241  1.00  0.00           H  
HETATM  126  H57 UNL     1     -13.978  -2.156  -0.032  1.00  0.00           H  
HETATM  127  H58 UNL     1     -16.269  -2.162   1.058  1.00  0.00           H  
HETATM  128  H59 UNL     1     -18.482   3.093   2.627  1.00  0.00           H  
HETATM  129  H60 UNL     1     -19.237   2.155   1.292  1.00  0.00           H  
HETATM  130  H61 UNL     1     -14.384   4.041   0.224  1.00  0.00           H  
HETATM  131  H62 UNL     1     -13.867   0.459  -1.380  1.00  0.00           H  
HETATM  132  H63 UNL     1     -14.672  -1.038  -2.627  1.00  0.00           H  
HETATM  133  H64 UNL     1     -11.660   0.633  -1.362  1.00  0.00           H  
HETATM  134  H65 UNL     1     -11.369  -1.484  -5.083  1.00  0.00           H  
HETATM  135  H66 UNL     1     -10.234   1.940  -3.769  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6   77   78
CONECT    6    7    7   79
CONECT    7    8   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   13   87
CONECT   13   14   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  101  102
CONECT   24   25  103  104
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  105
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  110
CONECT   33   34   35  111
CONECT   34  112
CONECT   35   36   37   38
CONECT   36  113  114  115
CONECT   37  116  117  118
CONECT   38   39  119  120
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  121
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  122
CONECT   47   48
CONECT   48   49  123  124
CONECT   49   50   64  125
CONECT   50   51
CONECT   51   52   62  126
CONECT   52   53   61
CONECT   53   54   54  127
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  128  129
CONECT   58   59   59
CONECT   59   60  130
CONECT   60   61   61
CONECT   62   63   64  131
CONECT   63  132
CONECT   64   65  133
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  134
CONECT   69  135
END
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SMILES for HMDB0060184 (Eicosatetranoyl coenzyme A)

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
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INCHI for HMDB0060184 (Eicosatetranoyl coenzyme A)

InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36-,40-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC41H66N7O17P3S
Average Molecular Weight1053.986
Monoisotopic Molecular Weight1053.344873947
IUPAC Name(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
Traditional Name(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
InChI Identifier
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36-,40-/m1/s1
InChI KeyPLHICYKOPITJJT-SQQKTXSXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 Solubility0.14 g/LALOGPS
logP3.6ALOGPS
logP0.24ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity260.56 m³·mol⁻¹ChemAxon
Polarizability104.78 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]-305.75930932474
DeepCCS[M+Na]+279.69330932474
AllCCS[M+H]+303.332859911
AllCCS[M+H-H2O]+303.832859911
AllCCS[M+NH4]+302.832859911
AllCCS[M+Na]+302.732859911
AllCCS[M-H]-316.032859911
AllCCS[M+Na-2H]-322.332859911
AllCCS[M+HCOO]-329.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 10V, Positive-QTOFsplash10-000i-4905410200-fb1158e48c4fd3d15f9f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 20V, Positive-QTOFsplash10-01p9-2916320000-b4b2f620774a7db7a50f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 40V, Positive-QTOFsplash10-000i-1902200000-9f969470361c9f1d0b0b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 10V, Negative-QTOFsplash10-001r-9741331500-174cc65f7d543dcecdc62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 20V, Negative-QTOFsplash10-001i-4910210100-c2c194f27db32bfebdad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 40V, Negative-QTOFsplash10-057i-5900000000-2a95342113b08ca1f88b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 10V, Positive-QTOFsplash10-0udi-9000000000-063bf5b0e36015c3e9942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 20V, Positive-QTOFsplash10-03gr-9000100314-41e2ea63e9f4fdef99002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 40V, Positive-QTOFsplash10-0002-0100690000-aee5b0b32ccc54025a5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 10V, Negative-QTOFsplash10-0udi-9000000000-16f0d59a4108b6d126d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 20V, Negative-QTOFsplash10-0ufr-9010203200-62c9bcefc9b9774908bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosatetranoyl coenzyme A 40V, Negative-QTOFsplash10-004j-9002201303-42cf05dfe297dbc312f82021-10-12Wishart 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 Compound131769865
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDEICOSTETCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.