Hmdb loader

Showing metabocard for (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA (HMDB0062354)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:02:17 UTC
Update Date2021-09-14 15:45:07 UTC
HMDB IDHMDB0062354
Secondary Accession Numbers
  • HMDB62354
Metabolite Identification
Common Name(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
Description(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA, also known as 3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA, belongs to the class of organic compounds known as long-chain 3-oxoacyl CoAs. These are organic compounds containing a coenzyme A derivative which has a 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563866300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)


  Mrv1652306201820062D          

 70 72  0  0  1  0            999 V2000
   10.4365   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -7.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4365   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0104   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3430   -2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 68 70  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

HMDB0062354
     RDKit          3D
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   17.9820   -2.1476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -1.2408   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -0.0072   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516    1.1792   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187    1.5365    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9936    2.4698   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316    2.3685   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    1.3061   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.0906   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118   -0.2960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.5003   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    0.8389    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626    0.5181    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.2481    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2223   -2.4382    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -1.8288    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -0.9026   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.2255   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.4051   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6332   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    1.4214   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.1882   -2.1967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4599   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8022   -0.5436   -1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -15.5388   -2.2348    1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8987   -2.9567    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7086   -4.0669    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3385   -4.6488    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8869   -4.5814   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2841   -4.0424   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5049   -2.9721   -2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2933   -2.4144   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6887    0.8781   -1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7436    1.7888   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655    0.9306   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6635    2.1248   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9320    3.2713    0.3663 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1782    2.6067    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3678    4.1038   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    4.3786    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   -1.9264    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   -1.9347    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   -3.1723    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -1.8321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -1.0518    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   -0.0789   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4428    2.0522   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3197    2.1695    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057    0.6776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086    3.4305   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316    3.2440   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    0.9983   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.7062   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -0.6243   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.2465   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    1.4249   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -0.1452   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    1.3896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    0.7884    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -0.2505   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    0.4286    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.2912    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520   -2.1118    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.3640    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -2.8876    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.2538    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.6101    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.4981    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.2446    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -2.2659   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9830   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.9612    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.8200    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0848    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.7682   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.3148   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.5697   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    3.0959   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.5396   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.1206   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.3356    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.5145    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.3038    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.6567   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.5999    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.0000    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.5916    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -0.0299    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.2354    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    1.3253    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845   -2.4323    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7691   -1.4875    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4063   -0.5305   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2428   -0.4820    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8952   -4.6075    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2762   -5.1289    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4588   -4.5053   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4333    1.1567   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8575    1.9079   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4212    0.9857    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9239    4.2838    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2616    4.4213   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63130  1  1
 64131  1  0
 65132  1  1
 69133  1  0
 70134  1  0
M  END
Download

3D SDF for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)


  Mrv1652306201820062D          

 70 72  0  0  1  0            999 V2000
   10.4365   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -7.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0104   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3430   -2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6755   -3.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9305   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2404   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -5.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -4.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1495   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6575   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -3.6191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -3.6191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909   -3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6205   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2705   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -5.5677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -6.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7950   -3.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1306   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -3.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -4.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -2.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -4.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   -3.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 69  2  1  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
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 19  1  2  0  0  0  0
 20 57  1  1  0  0  0
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 24 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 51  1  1  0  0  0
 24 23  1  0  0  0  0
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 32 29  1  0  0  0  0
 29 28  1  0  0  0  0
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 27  9  1  0  0  0  0
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 32 31  1  0  0  0  0
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 38 36  1  0  0  0  0
 36 42  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  6  0  0  0
 42 49  1  0  0  0  0
 49 43  1  0  0  0  0
 43 50  1  0  0  0  0
 50 44  1  0  0  0  0
 49 45  2  0  0  0  0
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 50 48  1  0  0  0  0
 51 44  1  0  0  0  0
 52 55  1  0  0  0  0
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 58 57  1  0  0  0  0
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 60 58  2  0  0  0  0
 61 58  1  0  0  0  0
 62 59  2  0  0  0  0
 63 60  1  0  0  0  0
 62 60  1  0  0  0  0
 64 61  2  0  0  0  0
 65 63  2  0  0  0  0
 66 63  1  0  0  0  0
 65 64  1  0  0  0  0
  1 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062354

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
VVLBCJHQULSXJN-QWOXCLFSSA-N

> <FORMULA>
C41H64N7O18P3S

> <MOLECULAR_WEIGHT>
1067.98

> <EXACT_MASS>
1067.324140417

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.73206800752271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
0.2616140505253856

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207324089076

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781124948

> <JCHEM_PKA_STRONGEST_BASIC>
4.006052989881179

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
260.2115000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

HMDB0062354
     RDKit          3D
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   17.9820   -2.1476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -1.2408   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -0.0072   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516    1.1792   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187    1.5365    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9936    2.4698   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316    2.3685   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    1.3061   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.0906   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118   -0.2960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.5003   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    0.8389    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626    0.5181    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.2481    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -1.5088    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -2.4382    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -1.8288    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -0.9026   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.2255   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.4051   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6332   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    1.4214   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.1882   -2.1967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4599   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.9544    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.0397   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.9191   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.5060    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.2823   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.1977   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.5022   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.1999   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    3.4552   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.7446   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2961    2.8138    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.8479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.4506    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.5665    2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    0.4888    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6004    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.1388    2.3805 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3709    1.9460    3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    1.4740    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0208   -0.5042    2.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886   -1.3485    1.9583 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.2412   -1.8302    2.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -2.7322    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946   -0.4235    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467   -1.1418    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6178   -0.3057   -0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5562   -1.0582   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8022   -0.5436   -1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5525   -1.3387   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7135   -1.2496    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5388   -2.2348    1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8987   -2.9567    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7086   -4.0669    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3385   -4.6488    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8869   -4.5814   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2841   -4.0424   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5049   -2.9721   -2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2933   -2.4144   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6887    0.8781   -1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7436    1.7888   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655    0.9306   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6635    2.1248   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9320    3.2713    0.3663 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1782    2.6067    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3678    4.1038   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    4.3786    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   -1.9264    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   -1.9347    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   -3.1723    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -1.8321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -1.0518    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   -0.0789   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4428    2.0522   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3197    2.1695    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057    0.6776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086    3.4305   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316    3.2440   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    0.9983   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.7062   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -0.6243   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.2465   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    1.4249   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -0.1452   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    1.3896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    0.7884    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -0.2505   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    0.4286    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.2912    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520   -2.1118    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.3640    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -2.8876    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.2538    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.6101    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.4981    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.2446    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -2.2659   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9830   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.9612    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.8200    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0848    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.7682   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.3148   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.5697   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    3.0959   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.5396   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.1206   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.3356    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.5145    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.3038    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.6567   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.5999    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.0000    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.5916    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -0.0299    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.2354    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    1.3253    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845   -2.4323    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7691   -1.4875    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748   -2.0994   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2616    4.4213   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

HEADER    PROTEIN                                 20-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-18         0                                  
HETATM    1  C   UNK     0      19.481 -14.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.816 -14.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.150 -13.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.483 -14.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.817 -13.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.151 -14.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.151 -15.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.485 -16.766   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      18.148 -13.686   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      31.485 -18.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.151 -19.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.151 -20.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.817 -21.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.483 -20.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.150 -21.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.816 -20.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.816 -19.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.482 -18.306   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.481 -15.996   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.019  -6.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.774  -5.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.544  -7.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.528  -6.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.004  -7.607   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.449  -8.853   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.427 -13.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.814 -14.456   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.094 -14.456   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.760 -13.686   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.426 -14.456   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.147 -11.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.760 -12.146   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.147  -9.836   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      11.479  -9.836   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.813  -9.066   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.480  -7.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.377  -5.422   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.147  -6.756   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.917  -5.422   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.813  -7.526   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.479  -6.756   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.814  -6.756   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.894  -6.756   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.974  -6.756   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.354  -5.216   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.354  -8.296   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.434  -5.216   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.434  -8.296   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      18.354  -6.756   0.000  0.00  0.00           P+0
HETATM   50  P   UNK     0      21.434  -6.756   0.000  0.00  0.00           P+0
HETATM   51  C   UNK     0      24.063  -5.667   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.098  -8.853   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.558 -10.393   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      26.638 -10.393   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      25.098 -10.393   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      25.098 -11.933   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      29.484  -5.667   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      30.629  -6.697   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.110  -4.260   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.962  -5.927   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      30.629  -8.237   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      31.642  -4.421   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      33.296  -6.697   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.962  -9.007   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      33.296  -8.237   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      34.630  -5.927   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      20.815 -13.686   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.149 -14.456   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.482 -13.686   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.149 -15.996   0.000  0.00  0.00           O+0
CONECT    1    9   19   67                                                  
CONECT    2   69    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    1   27                                                       
CONECT   10    8   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                                                            
CONECT   19    1                                                            
CONECT   20   57   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20   24   25                                                  
CONECT   23   21   51   24                                                  
CONECT   24   22   23   52                                                  
CONECT   25   22                                                            
CONECT   26   28   27                                                       
CONECT   27   26    9                                                       
CONECT   28   29   26                                                       
CONECT   29   32   28   30                                                  
CONECT   30   29                                                            
CONECT   31   33   32                                                       
CONECT   32   29   31                                                       
CONECT   33   31   35                                                       
CONECT   34   35                                                            
CONECT   35   33   34   40                                                  
CONECT   36   38   42                                                       
CONECT   37   38                                                            
CONECT   38   40   36   37   39                                             
CONECT   39   38                                                            
CONECT   40   35   38   41                                                  
CONECT   41   40                                                            
CONECT   42   36   49                                                       
CONECT   43   49   50                                                       
CONECT   44   50   51                                                       
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   50                                                            
CONECT   48   50                                                            
CONECT   49   42   43   45   46                                             
CONECT   50   43   44   47   48                                             
CONECT   51   23   44                                                       
CONECT   52   24   55                                                       
CONECT   53   55                                                            
CONECT   54   55                                                            
CONECT   55   52   53   54   56                                             
CONECT   56   55                                                            
CONECT   57   20   58   59                                                  
CONECT   58   57   60   61                                                  
CONECT   59   57   62                                                       
CONECT   60   58   63   62                                                  
CONECT   61   58   64                                                       
CONECT   62   59   60                                                       
CONECT   63   60   65   66                                                  
CONECT   64   61   65                                                       
CONECT   65   63   64                                                       
CONECT   66   63                                                            
CONECT   67    1   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69    2   68                                                       
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
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3D PDB for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

COMPND    HMDB0062354
HETATM    1  C1  UNL     1      17.982  -2.148   1.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.479  -1.241  -0.129  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.282  -0.007  -0.131  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.752   1.179  -0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.319   1.536   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.994   2.470  -0.939  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.132   2.368  -1.865  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.201   1.306  -2.164  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.130   0.091  -1.410  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.112  -0.296  -0.705  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.882   0.500  -0.607  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.701   0.839   0.825  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.663   0.518   1.513  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.518  -0.248   0.899  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.279  -1.509   1.636  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.222  -2.438   1.189  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.860  -1.829   1.087  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.755  -0.903  -0.038  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.333  -1.225  -1.097  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.028   0.405  -0.090  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.603   0.633  -1.491  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.240   1.421  -2.165  1.00  0.00           O  
HETATM   23  S1  UNL     1       4.224  -0.188  -2.197  1.00  0.00           S  
HETATM   24  C21 UNL     1       3.465  -1.460  -1.228  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.820  -0.954   0.076  1.00  0.00           C  
HETATM   26  N1  UNL     1       1.851  -0.040  -0.040  1.00  0.00           N  
HETATM   27  C23 UNL     1       0.836   0.919  -0.124  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.276   1.506   0.785  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.377   1.282  -1.529  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.788   2.198  -1.473  1.00  0.00           C  
HETATM   31  N2  UNL     1      -1.938   1.502  -0.851  1.00  0.00           N  
HETATM   32  C26 UNL     1      -3.138   2.200  -0.701  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.093   3.455  -1.131  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.404   1.745  -0.163  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.296   2.814   0.018  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.346   0.848   1.006  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.662  -0.451   0.711  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.585   1.567   2.110  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.743   0.489   1.506  1.00  0.00           C  
HETATM   40  O6  UNL     1      -6.443   1.600   1.899  1.00  0.00           O  
HETATM   41  P1  UNL     1      -8.008   1.139   2.381  1.00  0.00           P  
HETATM   42  O7  UNL     1      -8.371   1.946   3.594  1.00  0.00           O  
HETATM   43  O8  UNL     1      -9.118   1.474   1.146  1.00  0.00           O  
HETATM   44  O9  UNL     1      -8.021  -0.504   2.791  1.00  0.00           O  
HETATM   45  P2  UNL     1      -9.189  -1.349   1.958  1.00  0.00           P  
HETATM   46  O10 UNL     1     -10.241  -1.830   2.934  1.00  0.00           O  
HETATM   47  O11 UNL     1      -8.481  -2.732   1.291  1.00  0.00           O  
HETATM   48  O12 UNL     1      -9.995  -0.423   0.786  1.00  0.00           O  
HETATM   49  C32 UNL     1     -10.947  -1.142   0.134  1.00  0.00           C  
HETATM   50  C33 UNL     1     -11.618  -0.306  -0.924  1.00  0.00           C  
HETATM   51  O13 UNL     1     -12.556  -1.058  -1.622  1.00  0.00           O  
HETATM   52  C34 UNL     1     -13.802  -0.544  -1.442  1.00  0.00           C  
HETATM   53  N3  UNL     1     -14.552  -1.339  -0.487  1.00  0.00           N  
HETATM   54  C35 UNL     1     -14.714  -1.250   0.818  1.00  0.00           C  
HETATM   55  N4  UNL     1     -15.539  -2.235   1.266  1.00  0.00           N  
HETATM   56  C36 UNL     1     -15.899  -2.957   0.206  1.00  0.00           C  
HETATM   57  C37 UNL     1     -16.709  -4.067   0.025  1.00  0.00           C  
HETATM   58  N5  UNL     1     -17.338  -4.649   1.161  1.00  0.00           N  
HETATM   59  N6  UNL     1     -16.887  -4.581  -1.190  1.00  0.00           N  
HETATM   60  C38 UNL     1     -16.284  -4.042  -2.273  1.00  0.00           C  
HETATM   61  N7  UNL     1     -15.505  -2.972  -2.087  1.00  0.00           N  
HETATM   62  C39 UNL     1     -15.293  -2.414  -0.892  1.00  0.00           C  
HETATM   63  C40 UNL     1     -13.689   0.878  -1.026  1.00  0.00           C  
HETATM   64  O14 UNL     1     -13.744   1.789  -2.040  1.00  0.00           O  
HETATM   65  C41 UNL     1     -12.266   0.931  -0.440  1.00  0.00           C  
HETATM   66  O15 UNL     1     -11.664   2.125  -0.838  1.00  0.00           O  
HETATM   67  P3  UNL     1     -11.932   3.271   0.366  1.00  0.00           P  
HETATM   68  O16 UNL     1     -12.178   2.607   1.705  1.00  0.00           O  
HETATM   69  O17 UNL     1     -13.368   4.104  -0.046  1.00  0.00           O  
HETATM   70  O18 UNL     1     -10.651   4.379   0.407  1.00  0.00           O  
HETATM   71  H1  UNL     1      19.062  -1.926   1.128  1.00  0.00           H  
HETATM   72  H2  UNL     1      17.384  -1.935   1.942  1.00  0.00           H  
HETATM   73  H3  UNL     1      17.803  -3.172   0.708  1.00  0.00           H  
HETATM   74  H4  UNL     1      17.608  -1.832  -1.045  1.00  0.00           H  
HETATM   75  H5  UNL     1      16.441  -1.052   0.145  1.00  0.00           H  
HETATM   76  H6  UNL     1      19.389  -0.079  -0.247  1.00  0.00           H  
HETATM   77  H7  UNL     1      18.443   2.052  -0.028  1.00  0.00           H  
HETATM   78  H8  UNL     1      16.320   2.170   1.116  1.00  0.00           H  
HETATM   79  H9  UNL     1      15.706   0.678   0.279  1.00  0.00           H  
HETATM   80  H10 UNL     1      16.609   3.431  -0.912  1.00  0.00           H  
HETATM   81  H11 UNL     1      15.032   3.244  -2.611  1.00  0.00           H  
HETATM   82  H12 UNL     1      14.501   0.998  -3.271  1.00  0.00           H  
HETATM   83  H13 UNL     1      13.175   1.706  -2.384  1.00  0.00           H  
HETATM   84  H14 UNL     1      15.008  -0.624  -1.469  1.00  0.00           H  
HETATM   85  H15 UNL     1      13.131  -1.246  -0.128  1.00  0.00           H  
HETATM   86  H16 UNL     1      11.835   1.425  -1.182  1.00  0.00           H  
HETATM   87  H17 UNL     1      11.081  -0.145  -1.031  1.00  0.00           H  
HETATM   88  H18 UNL     1      12.531   1.390   1.286  1.00  0.00           H  
HETATM   89  H19 UNL     1      10.546   0.788   2.585  1.00  0.00           H  
HETATM   90  H20 UNL     1       9.524  -0.251  -0.160  1.00  0.00           H  
HETATM   91  H21 UNL     1       8.619   0.429   1.191  1.00  0.00           H  
HETATM   92  H22 UNL     1       9.053  -1.291   2.741  1.00  0.00           H  
HETATM   93  H23 UNL     1      10.252  -2.112   1.747  1.00  0.00           H  
HETATM   94  H24 UNL     1       8.185  -3.364   1.855  1.00  0.00           H  
HETATM   95  H25 UNL     1       8.433  -2.888   0.166  1.00  0.00           H  
HETATM   96  H26 UNL     1       6.571  -1.254   2.009  1.00  0.00           H  
HETATM   97  H27 UNL     1       6.077  -2.610   0.928  1.00  0.00           H  
HETATM   98  H28 UNL     1       5.270   0.498   0.686  1.00  0.00           H  
HETATM   99  H29 UNL     1       6.763   1.245   0.191  1.00  0.00           H  
HETATM  100  H30 UNL     1       4.208  -2.266  -0.954  1.00  0.00           H  
HETATM  101  H31 UNL     1       2.686  -1.983  -1.803  1.00  0.00           H  
HETATM  102  H32 UNL     1       2.351  -1.961   0.543  1.00  0.00           H  
HETATM  103  H33 UNL     1       3.637  -0.820   0.789  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.796   0.085   1.345  1.00  0.00           H  
HETATM  105  H35 UNL     1       1.207   1.768  -2.104  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.052   0.315  -2.001  1.00  0.00           H  
HETATM  107  H37 UNL     1      -1.068   2.570  -2.483  1.00  0.00           H  
HETATM  108  H38 UNL     1      -0.582   3.096  -0.870  1.00  0.00           H  
HETATM  109  H39 UNL     1      -1.747   0.540  -0.580  1.00  0.00           H  
HETATM  110  H40 UNL     1      -4.918   1.121  -0.996  1.00  0.00           H  
HETATM  111  H41 UNL     1      -5.040   3.336   0.804  1.00  0.00           H  
HETATM  112  H42 UNL     1      -2.645  -0.515   1.077  1.00  0.00           H  
HETATM  113  H43 UNL     1      -4.265  -1.304   1.176  1.00  0.00           H  
HETATM  114  H44 UNL     1      -3.683  -0.657  -0.401  1.00  0.00           H  
HETATM  115  H45 UNL     1      -3.318   2.600   1.824  1.00  0.00           H  
HETATM  116  H46 UNL     1      -2.645   1.000   2.290  1.00  0.00           H  
HETATM  117  H47 UNL     1      -4.143   1.592   3.059  1.00  0.00           H  
HETATM  118  H48 UNL     1      -6.236  -0.030   0.646  1.00  0.00           H  
HETATM  119  H49 UNL     1      -5.596  -0.235   2.315  1.00  0.00           H  
HETATM  120  H50 UNL     1      -8.571   1.325   0.294  1.00  0.00           H  
HETATM  121  H51 UNL     1      -7.784  -2.432   0.641  1.00  0.00           H  
HETATM  122  H52 UNL     1     -11.769  -1.488   0.825  1.00  0.00           H  
HETATM  123  H53 UNL     1     -10.575  -2.099  -0.306  1.00  0.00           H  
HETATM  124  H54 UNL     1     -10.845  -0.032  -1.708  1.00  0.00           H  
HETATM  125  H55 UNL     1     -14.406  -0.531  -2.402  1.00  0.00           H  
HETATM  126  H56 UNL     1     -14.243  -0.482   1.442  1.00  0.00           H  
HETATM  127  H57 UNL     1     -16.895  -4.608   2.118  1.00  0.00           H  
HETATM  128  H58 UNL     1     -18.276  -5.129   1.069  1.00  0.00           H  
HETATM  129  H59 UNL     1     -16.459  -4.505  -3.253  1.00  0.00           H  
HETATM  130  H60 UNL     1     -14.433   1.157  -0.246  1.00  0.00           H  
HETATM  131  H61 UNL     1     -12.857   1.908  -2.515  1.00  0.00           H  
HETATM  132  H62 UNL     1     -12.421   0.986   0.653  1.00  0.00           H  
HETATM  133  H63 UNL     1     -13.924   4.284   0.769  1.00  0.00           H  
HETATM  134  H64 UNL     1     -10.262   4.421  -0.494  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    4   76
CONECT    4    5   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   13   88
CONECT   13   14   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   19   20
CONECT   20   21   98   99
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104
CONECT   27   28   28   29
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109
CONECT   32   33   33   34
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37   38   39
CONECT   37  112  113  114
CONECT   38  115  116  117
CONECT   39   40  118  119
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  120
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  121
CONECT   48   49
CONECT   49   50  122  123
CONECT   50   51   65  124
CONECT   51   52
CONECT   52   53   63  125
CONECT   53   54   62
CONECT   54   55   55  126
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  127  128
CONECT   59   60   60
CONECT   60   61  129
CONECT   61   62   62
CONECT   63   64   65  130
CONECT   64  131
CONECT   65   66  132
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  133
CONECT   70  134
END
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SMILES for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-CoAChEBI
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-coenzyme AChEBI
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-coenzyme AChEBI
3-Oxo-all-cis-eicosa-8,11,14,17-tetraenoyl-CoAHMDB
3-Oxo-all-cis-eicosa-8,11,14,17-tetraenoyl-coenzyme AGenerator, HMDB
3-Oxo-eicosa-8,11,14,17-all-cis-tetraenoyl-CoAHMDB
3-Oxo-eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme AGenerator, HMDB
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoAHMDB
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme AGenerator, HMDB
Chemical FormulaC41H64N7O18P3S
Average Molecular Weight1067.98
Monoisotopic Molecular Weight1067.324140417
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
InChI KeyVVLBCJHQULSXJN-QWOXCLFSSA-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
  • Diterpenoid
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Fatty amide
  • N-substituted imidazole
  • N-acyl-amine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility15 g/lALOGPS
LogP-0.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.91ALOGPS
logP0.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity260.21 m³·mol⁻¹ChemAxon
Polarizability104.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+272.16730932474
DeepCCS[M-H]-270.14730932474
DeepCCS[M-2H]-305.84130932474
DeepCCS[M+Na]+280.29930932474
AllCCS[M+H]+304.932859911
AllCCS[M+H-H2O]+305.432859911
AllCCS[M+NH4]+304.432859911
AllCCS[M+Na]+304.232859911
AllCCS[M-H]-317.432859911
AllCCS[M+Na-2H]-323.632859911
AllCCS[M+HCOO]-330.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Positive-QTOFsplash10-00di-0900000000-b85289bb063f622b0b7f2018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Positive-QTOFsplash10-0a4i-1900000000-a5281b813fb1f2e0a5e72018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Positive-QTOFsplash10-0fe1-9200000000-0d799ceb8286c28bbdf42018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Positive-QTOFsplash10-0gb9-9100000001-3b3e14b3259d01e21e862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Positive-QTOFsplash10-0019-9500000035-823473ee30d4468be5962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Positive-QTOFsplash10-03di-0100490000-fd1bd9eb11967f0918a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Negative-QTOFsplash10-014i-9000000000-ef93a274d4d905c0bd912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Negative-QTOFsplash10-016s-9100101130-f53dcdd3426ddf46f03b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Negative-QTOFsplash10-00p1-9101201301-f94fa1618d32e3fc18ee2021-09-22Wishart 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 Compound70698358
PDB IDNot Available
ChEBI ID71574
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available