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Showing metabocard for (2E)-Hexadecenoyl-CoA (HMDB0003945)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (114)transporters (1) Show 115 proteinsXML
enzymes (114)transporters (1) Show 115 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:51:53 UTC
Update Date2021-09-14 15:43:37 UTC
HMDB IDHMDB0003945
Secondary Accession Numbers
  • HMDB0006533
  • HMDB03945
  • HMDB06533
Metabolite Identification
Common Name(2E)-Hexadecenoyl-CoA
Description(2E)-Hexadecenoyl-CoA, also known as (e)-C16:1 N-14-CoA or trans-2-hexadecenoyl-CoA, belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms (2E)-Hexadecenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1582752292
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003945 ((2E)-Hexadecenoyl-CoA)


  Mrv1652305161800562D          

 65 67  0  0  0  0            999 V2000
  -23.6695   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9550   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.3826   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

Download
3D SDF for HMDB0003945 ((2E)-Hexadecenoyl-CoA)

  Mrv1652305161800562D          

 65 67  0  0  0  0            999 V2000
  -23.6695   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9550   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.0971   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0003945

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)

> <INCHI_KEY>
JUPAQFRKPHPXLD-UHFFFAOYSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.93

> <EXACT_MASS>
1003.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.03402098219695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
0.8294662018520389

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
237.74120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0003945 ((2E)-Hexadecenoyl-CoA)
https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)C...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:128})
129131  0  0  0  0  0  0  0  0999 V2000
   25.2383    7.4003    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7811    7.1049    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3496    5.7913    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8925    5.4959    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4610    4.1823    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0038    3.8869    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5724    2.5733    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1152    2.2779    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6837    0.9643    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2266    0.6689    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7951   -0.6447    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3379   -0.9401    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -2.2537   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4712   -2.5446    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774   -2.7549   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -3.0388   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355   -3.0815    0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -3.3173   -1.7880 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -3.6017   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -3.8734   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -4.1036   -0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -4.3645   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -4.4086   -2.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -4.6013   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -4.8730   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -5.1032   -0.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -5.3641   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -5.3186   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -5.7123   -0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6759   -5.8629    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -4.5936   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -3.2586   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -4.5228   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -4.8806    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -3.8357    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999   -3.8123    1.0652 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5294   -5.0538    0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756   -3.9170    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -2.4335    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246   -1.6185    1.5830 P   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9424   -2.3576    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1838   -1.5665    3.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6179   -0.1210    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    0.8829    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3110    2.1829    0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8203    2.0238   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1161    3.3403   -1.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4181    4.2318    0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7674    4.7001    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    3.2956    1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4546    2.7587    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0111    2.9701    3.3149 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3145    4.5323    3.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3670    2.1236    3.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9975    2.5065    4.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9611    3.8691   -1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627    3.4850   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    4.1601   -2.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6554    5.0177   -3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886    4.8375   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9410    5.5698   -3.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6435    6.4526   -4.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4058    6.6572   -4.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    5.9695   -4.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    6.1913   -4.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5457    8.3361    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8729    6.5898    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344    7.4854    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6850    7.0198    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1465    7.9153    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4458    5.8764    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9843    4.9808    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7964    5.4108    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2579    6.3063    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5571    4.2674   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0956    3.3719    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9077    3.8018    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3692    4.6974    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6685    2.6584   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2070    1.7629    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0191    2.1928    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806    3.0884    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7798    1.0494   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3183    0.1539    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1304    0.5838    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920    1.4794    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -0.5595   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4297   -1.4551    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2418   -1.0252    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7033   -0.1296    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -2.1685   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5411   -3.0641    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685   -2.5825    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800   -2.7170   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -4.4616   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -2.7198   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -3.0136   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -4.7555   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -4.0683    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -5.4613   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -3.7193   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -4.0132   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -5.7551   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -5.0679    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 45119  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 56  1  0  0  0  0
 47120  1  6  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48121  1  1  0  0  0
 49122  1  0  0  0  0
 50 51  1  0  0  0  0
 50123  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
 53124  1  0  0  0  0
 54125  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  2  0  0  0  0
 57126  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62127  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65128  1  0  0  0  0
 65129  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0003945 ((2E)-Hexadecenoyl-CoA)
HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0     -44.183  -4.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -42.849  -3.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -41.516  -4.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -40.182  -3.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.848  -4.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -37.515  -3.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -36.181  -4.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -34.847  -3.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -33.514  -4.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -32.180  -3.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.846  -4.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.513  -3.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.179  -4.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.845  -3.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.511  -4.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.178  -3.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -24.178  -2.230   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0     -22.844  -4.540   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0     -22.844  -6.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.510  -6.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -21.510  -8.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -20.177  -9.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -18.843  -8.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -20.177 -10.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.843 -11.470   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -18.843 -13.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -17.509 -13.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.176 -13.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -17.509 -15.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -18.843 -16.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -16.176 -16.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.946 -17.423   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.406 -14.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.842 -16.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.842 -18.400   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0     -13.508 -19.170   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0     -14.278 -20.503   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.175 -19.940   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0     -12.175 -21.480   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0     -13.715 -21.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.175 -23.020   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.841 -23.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.841 -25.330   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.595 -26.235   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.071 -27.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.611 -27.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.516 -28.945   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.087 -26.235   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.552 -25.759   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -13.872 -24.253   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0     -12.365 -23.933   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -9.166 -28.945   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -9.642 -30.410   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -8.396 -31.315   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -7.150 -30.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.626 -28.945   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.595 -27.801   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -5.089 -28.121   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -4.613 -29.586   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -5.644 -30.730   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -5.168 -32.195   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0     -12.738 -17.836   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.635 -21.480   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.378 -24.573   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.192 -22.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   62                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   63                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   43                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   64   65                                             
CONECT   51   50                                                            
CONECT   52   45   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   52                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   55                                                  
CONECT   61   60                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   50                                                            
CONECT   65   50                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

Download
3D PDB for HMDB0003945 ((2E)-Hexadecenoyl-CoA)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)C... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      25.238   7.400   1.511  1.00  0.00           C  
HETATM    2  C   UNL     1      23.781   7.105   1.872  1.00  0.00           C  
HETATM    3  C   UNL     1      23.350   5.791   1.217  1.00  0.00           C  
HETATM    4  C   UNL     1      21.892   5.496   1.578  1.00  0.00           C  
HETATM    5  C   UNL     1      21.461   4.182   0.923  1.00  0.00           C  
HETATM    6  C   UNL     1      20.004   3.887   1.284  1.00  0.00           C  
HETATM    7  C   UNL     1      19.572   2.573   0.629  1.00  0.00           C  
HETATM    8  C   UNL     1      18.115   2.278   0.990  1.00  0.00           C  
HETATM    9  C   UNL     1      17.684   0.964   0.334  1.00  0.00           C  
HETATM   10  C   UNL     1      16.227   0.669   0.695  1.00  0.00           C  
HETATM   11  C   UNL     1      15.795  -0.645   0.040  1.00  0.00           C  
HETATM   12  C   UNL     1      14.338  -0.940   0.401  1.00  0.00           C  
HETATM   13  C   UNL     1      13.906  -2.254  -0.254  1.00  0.00           C  
HETATM   14  C   UNL     1      12.471  -2.545   0.102  1.00  0.00           C  
HETATM   15  C   UNL     1      11.577  -2.755  -0.861  1.00  0.00           C  
HETATM   16  C   UNL     1      10.176  -3.039  -0.513  1.00  0.00           C  
HETATM   17  O   UNL     1       9.835  -3.082   0.654  1.00  0.00           O  
HETATM   18  S   UNL     1       8.992  -3.317  -1.788  1.00  0.00           S  
HETATM   19  C   UNL     1       7.512  -3.602  -0.785  1.00  0.00           C  
HETATM   20  C   UNL     1       6.319  -3.873  -1.703  1.00  0.00           C  
HETATM   21  N   UNL     1       5.121  -4.104  -0.892  1.00  0.00           N  
HETATM   22  C   UNL     1       3.942  -4.364  -1.490  1.00  0.00           C  
HETATM   23  O   UNL     1       3.872  -4.409  -2.700  1.00  0.00           O  
HETATM   24  C   UNL     1       2.710  -4.601  -0.655  1.00  0.00           C  
HETATM   25  C   UNL     1       1.516  -4.873  -1.573  1.00  0.00           C  
HETATM   26  N   UNL     1       0.318  -5.103  -0.761  1.00  0.00           N  
HETATM   27  C   UNL     1      -0.861  -5.364  -1.359  1.00  0.00           C  
HETATM   28  O   UNL     1      -0.951  -5.319  -2.568  1.00  0.00           O  
HETATM   29  C   UNL     1      -2.067  -5.712  -0.526  1.00  0.00           C  
HETATM   30  O   UNL     1      -1.676  -5.863   0.840  1.00  0.00           O  
HETATM   31  C   UNL     1      -3.105  -4.594  -0.639  1.00  0.00           C  
HETATM   32  C   UNL     1      -2.458  -3.259  -0.264  1.00  0.00           C  
HETATM   33  C   UNL     1      -3.625  -4.523  -2.076  1.00  0.00           C  
HETATM   34  C   UNL     1      -4.270  -4.881   0.311  1.00  0.00           C  
HETATM   35  O   UNL     1      -5.239  -3.836   0.205  1.00  0.00           O  
HETATM   36  P   UNL     1      -6.600  -3.812   1.065  1.00  0.00           P  
HETATM   37  O   UNL     1      -7.529  -5.054   0.633  1.00  0.00           O  
HETATM   38  O   UNL     1      -6.276  -3.917   2.505  1.00  0.00           O  
HETATM   39  O   UNL     1      -7.385  -2.433   0.791  1.00  0.00           O  
HETATM   40  P   UNL     1      -8.525  -1.619   1.583  1.00  0.00           P  
HETATM   41  O   UNL     1      -9.942  -2.358   1.394  1.00  0.00           O  
HETATM   42  O   UNL     1      -8.184  -1.567   3.022  1.00  0.00           O  
HETATM   43  O   UNL     1      -8.618  -0.121   0.999  1.00  0.00           O  
HETATM   44  C   UNL     1      -9.464   0.883   1.563  1.00  0.00           C  
HETATM   45  C   UNL     1      -9.311   2.183   0.771  1.00  0.00           C  
HETATM   46  O   UNL     1      -9.820   2.024  -0.571  1.00  0.00           O  
HETATM   47  C   UNL     1     -10.116   3.340  -1.066  1.00  0.00           C  
HETATM   48  C   UNL     1     -10.418   4.232   0.154  1.00  0.00           C  
HETATM   49  O   UNL     1     -11.767   4.700   0.109  1.00  0.00           O  
HETATM   50  C   UNL     1     -10.209   3.296   1.369  1.00  0.00           C  
HETATM   51  O   UNL     1     -11.455   2.759   1.819  1.00  0.00           O  
HETATM   52  P   UNL     1     -12.011   2.970   3.315  1.00  0.00           P  
HETATM   53  O   UNL     1     -12.315   4.532   3.559  1.00  0.00           O  
HETATM   54  O   UNL     1     -13.367   2.124   3.508  1.00  0.00           O  
HETATM   55  O   UNL     1     -10.998   2.506   4.288  1.00  0.00           O  
HETATM   56  N   UNL     1      -8.961   3.869  -1.796  1.00  0.00           N  
HETATM   57  C   UNL     1      -7.663   3.485  -1.639  1.00  0.00           C  
HETATM   58  N   UNL     1      -6.898   4.160  -2.447  1.00  0.00           N  
HETATM   59  C   UNL     1      -7.655   5.018  -3.172  1.00  0.00           C  
HETATM   60  C   UNL     1      -8.989   4.838  -2.768  1.00  0.00           C  
HETATM   61  N   UNL     1      -9.941   5.570  -3.336  1.00  0.00           N  
HETATM   62  C   UNL     1      -9.643   6.453  -4.266  1.00  0.00           C  
HETATM   63  N   UNL     1      -8.406   6.657  -4.679  1.00  0.00           N  
HETATM   64  C   UNL     1      -7.388   5.970  -4.171  1.00  0.00           C  
HETATM   65  N   UNL     1      -6.095   6.191  -4.611  1.00  0.00           N  
HETATM   66  H   UNL     1      25.546   8.336   1.978  1.00  0.00           H  
HETATM   67  H   UNL     1      25.873   6.590   1.870  1.00  0.00           H  
HETATM   68  H   UNL     1      25.334   7.485   0.429  1.00  0.00           H  
HETATM   69  H   UNL     1      23.685   7.020   2.955  1.00  0.00           H  
HETATM   70  H   UNL     1      23.146   7.915   1.514  1.00  0.00           H  
HETATM   71  H   UNL     1      23.446   5.876   0.135  1.00  0.00           H  
HETATM   72  H   UNL     1      23.984   4.981   1.576  1.00  0.00           H  
HETATM   73  H   UNL     1      21.796   5.411   2.660  1.00  0.00           H  
HETATM   74  H   UNL     1      21.258   6.306   1.220  1.00  0.00           H  
HETATM   75  H   UNL     1      21.557   4.267  -0.160  1.00  0.00           H  
HETATM   76  H   UNL     1      22.096   3.372   1.281  1.00  0.00           H  
HETATM   77  H   UNL     1      19.908   3.802   2.366  1.00  0.00           H  
HETATM   78  H   UNL     1      19.369   4.697   0.925  1.00  0.00           H  
HETATM   79  H   UNL     1      19.669   2.658  -0.454  1.00  0.00           H  
HETATM   80  H   UNL     1      20.207   1.763   0.987  1.00  0.00           H  
HETATM   81  H   UNL     1      18.019   2.193   2.072  1.00  0.00           H  
HETATM   82  H   UNL     1      17.481   3.088   0.631  1.00  0.00           H  
HETATM   83  H   UNL     1      17.780   1.049  -0.748  1.00  0.00           H  
HETATM   84  H   UNL     1      18.318   0.154   0.693  1.00  0.00           H  
HETATM   85  H   UNL     1      16.130   0.584   1.778  1.00  0.00           H  
HETATM   86  H   UNL     1      15.592   1.479   0.337  1.00  0.00           H  
HETATM   87  H   UNL     1      15.891  -0.559  -1.042  1.00  0.00           H  
HETATM   88  H   UNL     1      16.430  -1.455   0.399  1.00  0.00           H  
HETATM   89  H   UNL     1      14.242  -1.025   1.484  1.00  0.00           H  
HETATM   90  H   UNL     1      13.703  -0.130   0.043  1.00  0.00           H  
HETATM   91  H   UNL     1      14.003  -2.168  -1.337  1.00  0.00           H  
HETATM   92  H   UNL     1      14.541  -3.064   0.105  1.00  0.00           H  
HETATM   93  H   UNL     1      12.168  -2.583   1.137  1.00  0.00           H  
HETATM   94  H   UNL     1      11.880  -2.717  -1.897  1.00  0.00           H  
HETATM   95  H   UNL     1       7.674  -4.462  -0.135  1.00  0.00           H  
HETATM   96  H   UNL     1       7.310  -2.720  -0.178  1.00  0.00           H  
HETATM   97  H   UNL     1       6.157  -3.014  -2.353  1.00  0.00           H  
HETATM   98  H   UNL     1       6.521  -4.755  -2.311  1.00  0.00           H  
HETATM   99  H   UNL     1       5.177  -4.068   0.076  1.00  0.00           H  
HETATM  100  H   UNL     1       2.871  -5.461  -0.005  1.00  0.00           H  
HETATM  101  H   UNL     1       2.507  -3.719  -0.048  1.00  0.00           H  
HETATM  102  H   UNL     1       1.355  -4.013  -2.223  1.00  0.00           H  
HETATM  103  H   UNL     1       1.718  -5.755  -2.181  1.00  0.00           H  
HETATM  104  H   UNL     1       0.374  -5.068   0.206  1.00  0.00           H  
HETATM  105  H   UNL     1      -2.500  -6.646  -0.886  1.00  0.00           H  
HETATM  106  H   UNL     1      -1.282  -5.069   1.226  1.00  0.00           H  
HETATM  107  H   UNL     1      -1.629  -3.054  -0.941  1.00  0.00           H  
HETATM  108  H   UNL     1      -3.198  -2.462  -0.345  1.00  0.00           H  
HETATM  109  H   UNL     1      -2.088  -3.309   0.760  1.00  0.00           H  
HETATM  110  H   UNL     1      -3.982  -5.506  -2.382  1.00  0.00           H  
HETATM  111  H   UNL     1      -4.444  -3.805  -2.132  1.00  0.00           H  
HETATM  112  H   UNL     1      -2.819  -4.207  -2.739  1.00  0.00           H  
HETATM  113  H   UNL     1      -4.730  -5.832   0.044  1.00  0.00           H  
HETATM  114  H   UNL     1      -3.900  -4.931   1.335  1.00  0.00           H  
HETATM  115  H   UNL     1      -7.781  -5.050  -0.301  1.00  0.00           H  
HETATM  116  H   UNL     1     -10.229  -2.428   0.473  1.00  0.00           H  
HETATM  117  H   UNL     1     -10.501   0.551   1.519  1.00  0.00           H  
HETATM  118  H   UNL     1      -9.182   1.055   2.602  1.00  0.00           H  
HETATM  119  H   UNL     1      -8.268   2.498   0.750  1.00  0.00           H  
HETATM  120  H   UNL     1     -10.986   3.303  -1.722  1.00  0.00           H  
HETATM  121  H   UNL     1      -9.725   5.072   0.193  1.00  0.00           H  
HETATM  122  H   UNL     1     -11.970   5.244  -0.664  1.00  0.00           H  
HETATM  123  H   UNL     1      -9.697   3.816   2.178  1.00  0.00           H  
HETATM  124  H   UNL     1     -12.972   4.904   2.955  1.00  0.00           H  
HETATM  125  H   UNL     1     -13.759   2.204   4.388  1.00  0.00           H  
HETATM  126  H   UNL     1      -7.319   2.732  -0.945  1.00  0.00           H  
HETATM  127  H   UNL     1     -10.441   7.031  -4.708  1.00  0.00           H  
HETATM  128  H   UNL     1      -5.923   6.855  -5.296  1.00  0.00           H  
HETATM  129  H   UNL     1      -5.360   5.683  -4.232  1.00  0.00           H  
CONECT    1    2   66   67   68                                       
CONECT    2    1    3   69   70                                       
CONECT    3    2    4   71   72                                       
CONECT    4    3    5   73   74                                       
CONECT    5    4    6   75   76                                       
CONECT    6    5    7   77   78                                       
CONECT    7    6    8   79   80                                       
CONECT    8    7    9   81   82                                       
CONECT    9    8   10   83   84                                       
CONECT   10    9   11   85   86                                       
CONECT   11   10   12   87   88                                       
CONECT   12   11   13   89   90                                       
CONECT   13   12   14   91   92                                       
CONECT   14   13   15   15   93                                       
CONECT   15   14   14   16   94                                       
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   19                                                 
CONECT   19   18   20   95   96                                       
CONECT   20   19   21   97   98                                       
CONECT   21   20   22   99                                            
CONECT   22   21   23   23   24                                       
CONECT   23   22   22                                                 
CONECT   24   22   25  100  101                                       
CONECT   25   24   26  102  103                                       
CONECT   26   25   27  104                                            
CONECT   27   26   28   28   29                                       
CONECT   28   27   27                                                 
CONECT   29   27   30   31  105                                       
CONECT   30   29  106                                                 
CONECT   31   29   32   33   34                                       
CONECT   32   31  107  108  109                                       
CONECT   33   31  110  111  112                                       
CONECT   34   31   35  113  114                                       
CONECT   35   34   36                                                 
CONECT   36   35   37   38   38                                       
CONECT   36   39                                                      
CONECT   37   36  115                                                 
CONECT   38   36   36                                                 
CONECT   39   36   40                                                 
CONECT   40   39   41   42   42                                       
CONECT   40   43                                                      
CONECT   41   40  116                                                 
CONECT   42   40   40                                                 
CONECT   43   40   44                                                 
CONECT   44   43   45  117  118                                       
CONECT   45   44   46   50  119                                       
CONECT   46   45   47                                                 
CONECT   47   46   48   56  120                                       
CONECT   48   47   49   50  121                                       
CONECT   49   48  122                                                 
CONECT   50   48   45   51  123                                       
CONECT   51   50   52                                                 
CONECT   52   51   53   54   55                                       
CONECT   52   55                                                      
CONECT   53   52  124                                                 
CONECT   54   52  125                                                 
CONECT   55   52   52                                                 
CONECT   56   47   57   60                                            
CONECT   57   56   58   58  126                                       
CONECT   58   57   57   59                                            
CONECT   59   58   60   60   64                                       
CONECT   60   59   59   56   61                                       
CONECT   61   60   62   62                                            
CONECT   62   61   61   63  127                                       
CONECT   63   62   64   64                                            
CONECT   64   63   63   59   65                                       
CONECT   65   64  128  129                                            
CONECT   66    1                                                      
CONECT   67    1                                                      
CONECT   68    1                                                      
CONECT   69    2                                                      
CONECT   70    2                                                      
CONECT   71    3                                                      
CONECT   72    3                                                      
CONECT   73    4                                                      
CONECT   74    4                                                      
CONECT   75    5                                                      
CONECT   76    5                                                      
CONECT   77    6                                                      
CONECT   78    6                                                      
CONECT   79    7                                                      
CONECT   80    7                                                      
CONECT   81    8                                                      
CONECT   82    8                                                      
CONECT   83    9                                                      
CONECT   84    9                                                      
CONECT   85   10                                                      
CONECT   86   10                                                      
CONECT   87   11                                                      
CONECT   88   11                                                      
CONECT   89   12                                                      
CONECT   90   12                                                      
CONECT   91   13                                                      
CONECT   92   13                                                      
CONECT   93   14                                                      
CONECT   94   15                                                      
CONECT   95   19                                                      
CONECT   96   19                                                      
CONECT   97   20                                                      
CONECT   98   20                                                      
CONECT   99   21                                                      
CONECT  100   24                                                      
CONECT  101   24                                                      
CONECT  102   25                                                      
CONECT  103   25                                                      
CONECT  104   26                                                      
CONECT  105   29                                                      
CONECT  106   30                                                      
CONECT  107   32                                                      
CONECT  108   32                                                      
CONECT  109   32                                                      
CONECT  110   33                                                      
CONECT  111   33                                                      
CONECT  112   33                                                      
CONECT  113   34                                                      
CONECT  114   34                                                      
CONECT  115   37                                                      
CONECT  116   41                                                      
CONECT  117   44                                                      
CONECT  118   44                                                      
CONECT  119   45                                                      
CONECT  120   47                                                      
CONECT  121   48                                                      
CONECT  122   49                                                      
CONECT  123   50                                                      
CONECT  124   53                                                      
CONECT  125   54                                                      
CONECT  126   57                                                      
CONECT  127   62                                                      
CONECT  128   65                                                      
CONECT  129   65                                                      
MASTER        0    0    0    0    0    0    0    0  129    0  129    0
END

Download
SMILES for HMDB0003945 ((2E)-Hexadecenoyl-CoA)
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0003945 ((2E)-Hexadecenoyl-CoA)
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-C16:1 N-14-CoAHMDB
(e)-Hexadec-2-enoyl-CoA tetraanionHMDB
(e)-Hexadec-2-enoyl-coenzyme A tetraanionHMDB
(e)-Hexadec-2-enoyl-coenzyme A(4-)HMDB
trans-2-Hexadecenoyl-CoA(4-)HMDB
trans-2-Hexadecenoyl-coenzyme A tetraanionHMDB
trans-2-Hexadecenoyl-coenzyme A(4-)HMDB
trans-C16:1 N-14-CoAHMDB
trans-Hexadec-2-enoyl-CoA(4-)HMDB
(2E)-Hexadecenoyl-coenzyme AHMDB
trans-2-Hexadecenoyl-CoAHMDB
trans-2-Hexadecenoyl-coenzyme AHMDB
Chemical FormulaC37H64N7O17P3S
Average Molecular Weight1003.93
Monoisotopic Molecular Weight1003.329225797
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number4460-95-1
SMILES
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
InChI KeyJUPAQFRKPHPXLD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentLong-chain 2-enoyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • 6-aminopurine
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Monoalkyl phosphate
    • 

  • Aminopyrimidine
    • 

  • Fatty amide
    • 

  • Imidolactam
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Primary aromatic amine
    • 

  • Pyrimidine
    • 

  • Oxolane
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Amino acid or derivatives
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Carbothioic s-ester
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.319Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.38ALOGPS
logP0.83ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity237.74 m³·mol⁻¹ChemAxon
Polarizability100.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
MSMass Spectrum (Electron Ionization)splash10-0072-8150398010-7bc55cd254c2af1467f32021-09-05View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-000i-2902100102-e06fa4e929af2fe702712019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-0923400000-0c41e8f5f297f48f3a2b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-000i-1900100000-68e3f194fa8c6130a5742019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-001r-9872342603-867ca6273a57b1175f492019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-001i-4931201001-79292093bdcf11aa8d952019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-057i-5900000000-d4910960caa05277f5d82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-0udi-9000000010-ee87bb3bf3a235ce040e2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-2701000339-0a168cc97140478c2e1d2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0002-0001900000-8b671f129c31794c641b2021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
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 IDFDB023264  
KNApSAcK IDNot Available
Chemspider ID26332261  
KEGG Compound IDC05272  
BioCyc IDNot Available
BiGG ID45474  
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5118010  
PDB IDNot Available
ChEBI ID61526  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceAl-Arif, Adhid; Blecher, Melvin.  Chemical synthesis of carnitine and coenzyme A esters of the b-substituted intermediates of hexadecanoic acid metabolism.    Biochimica et Biophysica Acta, Lipids and Lipid Metabolism  (1971),  248(3),  416-29.  
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hinsch W, Klages C, Seubert W: On the mechanism of malonyl-CoA-independent fatty-acid synthesis. Different properties of the mitochondrial chain elongation and enoylCoA reductase in various tissues. Eur J Biochem. 1976 Apr 15;64(1):45-55. [PubMed:1278159  ] 
  Only showing the first  10 proteins. There  are 115 proteins in total. 
Show all enzymes and transporters
Enzymes
  Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.

Gene Name:
ACAA2
Uniprot ID:
P42765  
Molecular weight:
41923.82
  Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110  
Molecular weight:
34664.46
  Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084  
Molecular weight:
51293.955
  Enzyme Details
4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.

Gene Name:
ALDH6A1
Uniprot ID:
Q02252  
Molecular weight:
57839.31
  Enzyme Details
5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330  
Molecular weight:
47655.275
Reactions
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
  Enzyme Details
6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219  
Molecular weight:
44296.705
  Enzyme Details
7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
This enzyme is specific for acyl chain lengths of 4 to 16.

Gene Name:
ACADM
Uniprot ID:
P11310  
Molecular weight:
46587.98
Reactions
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
  Enzyme Details
8. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.

Gene Name:
ACOX1
Uniprot ID:
Q15067  
Molecular weight:
70135.205
Reactions
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
  Enzyme Details
9. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.

Gene Name:
ACOX2
Uniprot ID:
Q99424  
Molecular weight:
76826.14
  Enzyme Details
10. Isovaleryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
IVD
Uniprot ID:
P26440  
Molecular weight:
43055.325
Transporters
  Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7  
Molecular weight:
71107.5
  Only showing the first  10 proteins. There  are 115 proteins in total. 
Show all enzymes and transporters