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Showing metabocard for 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA (HMDB0011656)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-02-03 10:37:42 UTC
Update Date2022-03-07 02:51:12 UTC
HMDB IDHMDB0011656
Secondary Accession Numbers
  • HMDB11656
Metabolite Identification
Common Name2,4,7,10,13,16,19-Docosaheptaenoyl-CoA
Description2,4,7,10,13,16,19-Docosaheptaenoyl-CoA is a coenzyme A derivative, notable for its role in the synthesis and oxidation of fatty acids, and the oxidation of pyruvate in the citric acid cycle. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid. To be oxidatively degraded, a fatty acid must first be activated in a two-step reaction catalyzed by acyl-CoA synthetase. Fatty acids are activated in the cytosol, but oxidation occurs in the mitochondria. Because there is no transport protein for CoA adducts, acyl groups must enter the mitochondria via a shuttle system involving the small molecule carnitine. This compound is formed by 2,4,7,10,13,16,19-Docosaheptaenoic acid reacting with thiol group of CoA molecules.
Structure
Data?1582752934
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)


  Mrv0541 02241201492D          

 71 73  0  0  1  0            999 V2000
   22.1731   -5.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1731   -6.8003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.9305   -7.5426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1025   -7.5426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1731   -4.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6441   -4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5023   -6.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8742   -6.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

HMDB0011656
     RDKit          3D
2,4,7,10,13,16,19-Docosaheptaenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   18.2885    6.6796   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7614    5.2329   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    4.4958   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4331    3.4688   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723    2.9239    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4875    3.0180    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7323    1.9576    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2197    0.5528    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6038    0.0031    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1023    7.3794    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)


  Mrv0541 02241201492D          

 71 73  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0011656

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+,23-22+/t32-,36-,37-,38?,42-/m1/s1

> <INCHI_KEY>
HTSMCTDWAPSBNO-FNCOHHGJSA-N

> <FORMULA>
C43H64N7O17P3S

> <MOLECULAR_WEIGHT>
1075.991

> <EXACT_MASS>
1075.329223883

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
104.52563980816865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]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>
3.85

> <JCHEM_LOGP>
0.23175649503364618

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.678771179858151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
272.0468

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]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 HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

HMDB0011656
     RDKit          3D
2,4,7,10,13,16,19-Docosaheptaenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   18.2885    6.6796   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7614    5.2329   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    4.4958   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4331    3.4688   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723    2.9239    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4875    3.0180    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7323    1.9576    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2197    0.5528    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6038    0.0031    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197   -1.0588    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5597   -1.7192    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -1.6907   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4750   -2.7573   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8868   -4.1227   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609   -5.1231    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327   -5.0711    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165   -3.8645    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   -4.0248    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -3.1053    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -3.1421    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.1738   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -2.0815   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -2.9051   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.6748   -2.2510 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -0.8027   -3.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.7683   -2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.4399   -1.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.7481   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -0.0727   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.9435    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.9111    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    2.4846    0.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    1.8052   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.5404   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.3926   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    1.7665    0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.0701   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -0.9643    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -0.4014   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -0.4415   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164   -0.1151    0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0039   -0.5072    0.7307 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6859    0.4406    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2541   -2.1188    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4975   -0.1269   -0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384   -0.1966   -1.0886 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.3888   -1.1768   -2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6363    1.3270   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298   -0.6737    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2431   -1.2206   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815   -1.6485    0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2837   -0.5098    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5797   -0.0873    1.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7535    1.3381    1.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0449    2.2085    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1449    3.4492    2.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9246    3.4300    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9077    4.4196   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1586    5.7854    0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6486    4.0771   -1.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4126    2.7817   -1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4289    1.8298   -0.9013 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6823    2.1012    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2297   -0.8427    0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.5788   -1.0433    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4216   -2.1335    0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9815   -3.0855    1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3404   -4.5419    0.6129 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.0489   -4.5161   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6107   -5.8564    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0305   -4.7847    0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4192    6.8635    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1023    7.3794    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997    6.8921   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8885    5.2556   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5042    4.8920    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5362    4.8627   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093    3.0119   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3452    1.8956    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3460    3.4805    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0275    4.0149    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6416    2.1555    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1784   -0.0045   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3208    0.6326    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8191    0.5135    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   -1.4586    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -1.4432   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8542   -2.8086    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   -0.6965   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4240   -2.5562   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -4.2165   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142   -4.5657   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   -6.1617    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -6.0518    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -3.8853    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693   -2.9073    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -4.8160    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239   -2.2865    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -3.9280    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -1.4076   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    0.0543   -3.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.7418   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.8208   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -1.6810   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.0927   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.5084    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    1.6840    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2544   -1.5696    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3957    0.1114   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963   -2.2341    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      41.390 -10.216   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      41.390 -12.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.951  -9.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.951  -8.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.937 -14.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.391 -14.079   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      41.390  -7.818   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      42.269  -8.990   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.138 -11.788   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      38.965 -12.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.672  -7.525   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      38.645 -10.509   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      38.512 -15.279   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      37.500  -8.244   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      37.606 -12.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.500  -9.736   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      36.967 -10.829   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      41.816 -15.332   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      38.672  -6.006   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      37.180 -16.051   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      35.848 -15.279   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.180 -17.597   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      36.434 -14.719   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      35.635 -11.602   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      34.276 -10.829   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      35.635 -13.147   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.889 -10.269   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      32.944 -11.602   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      31.611 -10.829   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      32.944 -13.147   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.197 -10.269   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.957 -11.602   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.315 -10.829   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      19.621 -11.602   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      20.953 -10.829   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.286 -11.602   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.618 -10.829   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      24.950 -11.602   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.309 -10.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.641 -11.602   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.947 -10.829   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.279 -11.602   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.719  -9.497   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.574  -9.337   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.641 -13.147   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.309  -9.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.953  -9.310   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      15.624 -10.829   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0     -13.804 -11.815   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.470 -11.045   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.136 -11.815   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.802 -11.815   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.469 -11.045   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.135 -11.815   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.801 -11.815   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.467 -11.045   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.134 -11.815   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.800 -11.815   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.466 -11.045   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.868 -11.815   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.202 -11.815   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.535 -11.045   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.869 -11.815   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.203 -11.815   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.537 -11.045   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.870 -11.815   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.204 -11.045   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.538 -11.815   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.872 -11.045   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.205 -11.815   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.205 -13.355   0.000  0.00  0.00           O+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   70                                                       
CONECT   49   50                                                            
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   48                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
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3D PDB for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

COMPND    HMDB0011656
HETATM    1  C1  UNL     1      18.288   6.680  -0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.761   5.233  -0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.227   4.496  -1.242  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.433   3.469  -1.201  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.972   2.924   0.121  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.488   3.018   0.117  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.732   1.958   0.240  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.220   0.553   0.405  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.604   0.003   1.623  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.820  -1.059   1.604  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.560  -1.719   0.289  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.159  -1.691  -0.118  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.475  -2.757  -0.406  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.887  -4.123  -0.399  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.261  -5.123   0.445  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.333  -5.071   1.328  1.00  0.00           C  
HETATM   17  C17 UNL     1       9.616  -3.865   1.746  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.173  -4.025   1.370  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.681  -3.105   0.568  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.298  -3.142   0.120  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.878  -2.174  -0.680  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.515  -2.082  -1.215  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.611  -2.905  -0.989  1.00  0.00           O  
HETATM   24  S1  UNL     1       4.179  -0.675  -2.251  1.00  0.00           S  
HETATM   25  C23 UNL     1       2.577  -0.803  -3.012  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.419  -0.768  -2.060  1.00  0.00           C  
HETATM   27  N1  UNL     1       1.441   0.440  -1.273  1.00  0.00           N  
HETATM   28  C25 UNL     1       0.385   0.748  -0.350  1.00  0.00           C  
HETATM   29  O2  UNL     1      -0.539  -0.073  -0.298  1.00  0.00           O  
HETATM   30  C26 UNL     1       0.426   1.944   0.449  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.663   2.911   0.373  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.002   2.485   0.491  1.00  0.00           N  
HETATM   33  C28 UNL     1      -2.764   1.805  -0.508  1.00  0.00           C  
HETATM   34  O3  UNL     1      -2.262   1.540  -1.630  1.00  0.00           O  
HETATM   35  C29 UNL     1      -4.155   1.393  -0.288  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.609   1.766   0.987  1.00  0.00           O  
HETATM   37  C30 UNL     1      -4.350  -0.070  -0.523  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.564  -0.964   0.389  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.849  -0.401  -1.954  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.811  -0.441  -0.467  1.00  0.00           C  
HETATM   41  O5  UNL     1      -6.316  -0.115   0.788  1.00  0.00           O  
HETATM   42  P1  UNL     1      -8.004  -0.507   0.731  1.00  0.00           P  
HETATM   43  O6  UNL     1      -8.686   0.441   1.678  1.00  0.00           O  
HETATM   44  O7  UNL     1      -8.254  -2.119   1.096  1.00  0.00           O  
HETATM   45  O8  UNL     1      -8.498  -0.127  -0.845  1.00  0.00           O  
HETATM   46  P2  UNL     1     -10.138  -0.197  -1.089  1.00  0.00           P  
HETATM   47  O9  UNL     1     -10.389  -1.177  -2.241  1.00  0.00           O  
HETATM   48  O10 UNL     1     -10.636   1.327  -1.656  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.030  -0.674   0.239  1.00  0.00           O  
HETATM   50  C34 UNL     1     -12.243  -1.221  -0.222  1.00  0.00           C  
HETATM   51  C35 UNL     1     -13.082  -1.649   0.994  1.00  0.00           C  
HETATM   52  O12 UNL     1     -13.284  -0.510   1.725  1.00  0.00           O  
HETATM   53  C36 UNL     1     -14.580  -0.087   1.633  1.00  0.00           C  
HETATM   54  N3  UNL     1     -14.754   1.338   1.484  1.00  0.00           N  
HETATM   55  C37 UNL     1     -15.045   2.208   2.509  1.00  0.00           C  
HETATM   56  N4  UNL     1     -15.145   3.449   2.046  1.00  0.00           N  
HETATM   57  C38 UNL     1     -14.925   3.430   0.721  1.00  0.00           C  
HETATM   58  C39 UNL     1     -14.908   4.420  -0.231  1.00  0.00           C  
HETATM   59  N5  UNL     1     -15.159   5.785   0.059  1.00  0.00           N  
HETATM   60  N6  UNL     1     -14.649   4.077  -1.505  1.00  0.00           N  
HETATM   61  C40 UNL     1     -14.413   2.782  -1.819  1.00  0.00           C  
HETATM   62  N7  UNL     1     -14.429   1.830  -0.901  1.00  0.00           N  
HETATM   63  C41 UNL     1     -14.682   2.101   0.394  1.00  0.00           C  
HETATM   64  C42 UNL     1     -15.230  -0.843   0.507  1.00  0.00           C  
HETATM   65  O13 UNL     1     -16.579  -1.043   0.670  1.00  0.00           O  
HETATM   66  C43 UNL     1     -14.422  -2.134   0.529  1.00  0.00           C  
HETATM   67  O14 UNL     1     -14.982  -3.086   1.334  1.00  0.00           O  
HETATM   68  P3  UNL     1     -15.340  -4.542   0.613  1.00  0.00           P  
HETATM   69  O15 UNL     1     -15.049  -4.516  -0.879  1.00  0.00           O  
HETATM   70  O16 UNL     1     -14.611  -5.856   1.383  1.00  0.00           O  
HETATM   71  O17 UNL     1     -17.031  -4.785   0.739  1.00  0.00           O  
HETATM   72  H1  UNL     1      17.419   6.864   0.417  1.00  0.00           H  
HETATM   73  H2  UNL     1      19.102   7.379   0.032  1.00  0.00           H  
HETATM   74  H3  UNL     1      18.000   6.892  -1.284  1.00  0.00           H  
HETATM   75  H4  UNL     1      19.888   5.256  -0.197  1.00  0.00           H  
HETATM   76  H5  UNL     1      18.504   4.892   0.885  1.00  0.00           H  
HETATM   77  H6  UNL     1      18.536   4.863  -2.254  1.00  0.00           H  
HETATM   78  H7  UNL     1      17.109   3.012  -2.133  1.00  0.00           H  
HETATM   79  H8  UNL     1      17.345   1.896   0.158  1.00  0.00           H  
HETATM   80  H9  UNL     1      17.346   3.481   0.987  1.00  0.00           H  
HETATM   81  H10 UNL     1      15.027   4.015   0.005  1.00  0.00           H  
HETATM   82  H11 UNL     1      13.642   2.155   0.214  1.00  0.00           H  
HETATM   83  H12 UNL     1      15.178  -0.004  -0.510  1.00  0.00           H  
HETATM   84  H13 UNL     1      16.321   0.633   0.692  1.00  0.00           H  
HETATM   85  H14 UNL     1      14.819   0.514   2.564  1.00  0.00           H  
HETATM   86  H15 UNL     1      13.362  -1.459   2.528  1.00  0.00           H  
HETATM   87  H16 UNL     1      14.268  -1.443  -0.495  1.00  0.00           H  
HETATM   88  H17 UNL     1      13.854  -2.809   0.502  1.00  0.00           H  
HETATM   89  H18 UNL     1      11.665  -0.696  -0.180  1.00  0.00           H  
HETATM   90  H19 UNL     1      10.424  -2.556  -0.747  1.00  0.00           H  
HETATM   91  H20 UNL     1      13.003  -4.217  -0.261  1.00  0.00           H  
HETATM   92  H21 UNL     1      11.814  -4.566  -1.488  1.00  0.00           H  
HETATM   93  H22 UNL     1      11.694  -6.162   0.277  1.00  0.00           H  
HETATM   94  H23 UNL     1      10.058  -6.052   1.814  1.00  0.00           H  
HETATM   95  H24 UNL     1       9.551  -3.885   2.909  1.00  0.00           H  
HETATM   96  H25 UNL     1       9.969  -2.907   1.431  1.00  0.00           H  
HETATM   97  H26 UNL     1       7.536  -4.816   1.705  1.00  0.00           H  
HETATM   98  H27 UNL     1       8.324  -2.287   0.235  1.00  0.00           H  
HETATM   99  H28 UNL     1       5.618  -3.928   0.417  1.00  0.00           H  
HETATM  100  H29 UNL     1       6.621  -1.408  -0.937  1.00  0.00           H  
HETATM  101  H30 UNL     1       2.466   0.054  -3.734  1.00  0.00           H  
HETATM  102  H31 UNL     1       2.493  -1.742  -3.639  1.00  0.00           H  
HETATM  103  H32 UNL     1       0.458  -0.821  -2.649  1.00  0.00           H  
HETATM  104  H33 UNL     1       1.389  -1.681  -1.416  1.00  0.00           H  
HETATM  105  H34 UNL     1       2.239   1.093  -1.385  1.00  0.00           H  
HETATM  106  H35 UNL     1       1.389   2.508   0.132  1.00  0.00           H  
HETATM  107  H36 UNL     1       0.675   1.684   1.549  1.00  0.00           H  
HETATM  108  H37 UNL     1      -0.552   3.554  -0.586  1.00  0.00           H  
HETATM  109  H38 UNL     1      -0.458   3.699   1.176  1.00  0.00           H  
HETATM  110  H39 UNL     1      -2.507   2.678   1.409  1.00  0.00           H  
HETATM  111  H40 UNL     1      -4.826   1.939  -0.996  1.00  0.00           H  
HETATM  112  H41 UNL     1      -4.048   1.365   1.707  1.00  0.00           H  
HETATM  113  H42 UNL     1      -4.254  -1.570   0.995  1.00  0.00           H  
HETATM  114  H43 UNL     1      -2.885  -1.674  -0.141  1.00  0.00           H  
HETATM  115  H44 UNL     1      -2.972  -0.341   1.123  1.00  0.00           H  
HETATM  116  H45 UNL     1      -4.423  -1.303  -2.272  1.00  0.00           H  
HETATM  117  H46 UNL     1      -2.799  -0.690  -1.886  1.00  0.00           H  
HETATM  118  H47 UNL     1      -4.009   0.434  -2.626  1.00  0.00           H  
HETATM  119  H48 UNL     1      -5.929  -1.542  -0.590  1.00  0.00           H  
HETATM  120  H49 UNL     1      -6.396   0.111  -1.254  1.00  0.00           H  
HETATM  121  H50 UNL     1      -9.196  -2.234   1.351  1.00  0.00           H  
HETATM  122  H51 UNL     1     -10.102   2.043  -1.222  1.00  0.00           H  
HETATM  123  H52 UNL     1     -12.001  -2.064  -0.877  1.00  0.00           H  
HETATM  124  H53 UNL     1     -12.783  -0.465  -0.827  1.00  0.00           H  
HETATM  125  H54 UNL     1     -12.484  -2.431   1.505  1.00  0.00           H  
HETATM  126  H55 UNL     1     -15.131  -0.406   2.571  1.00  0.00           H  
HETATM  127  H56 UNL     1     -15.163   1.861   3.545  1.00  0.00           H  
HETATM  128  H57 UNL     1     -16.168   6.107   0.172  1.00  0.00           H  
HETATM  129  H58 UNL     1     -14.458   6.525   0.180  1.00  0.00           H  
HETATM  130  H59 UNL     1     -14.206   2.536  -2.849  1.00  0.00           H  
HETATM  131  H60 UNL     1     -15.055  -0.357  -0.464  1.00  0.00           H  
HETATM  132  H61 UNL     1     -17.108  -0.922  -0.159  1.00  0.00           H  
HETATM  133  H62 UNL     1     -14.318  -2.525  -0.498  1.00  0.00           H  
HETATM  134  H63 UNL     1     -14.966  -6.685   0.956  1.00  0.00           H  
HETATM  135  H64 UNL     1     -17.273  -5.728   0.556  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4    4   77
CONECT    4    5   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   16   93
CONECT   16   17   94
CONECT   17   18   95   96
CONECT   18   19   19   97
CONECT   19   20   98
CONECT   20   21   21   99
CONECT   21   22  100
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28  105
CONECT   28   29   29   30
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110
CONECT   33   34   34   35
CONECT   35   36   37  111
CONECT   36  112
CONECT   37   38   39   40
CONECT   38  113  114  115
CONECT   39  116  117  118
CONECT   40   41  119  120
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  121
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  122
CONECT   49   50
CONECT   50   51  123  124
CONECT   51   52   66  125
CONECT   52   53
CONECT   53   54   64  126
CONECT   54   55   63
CONECT   55   56   56  127
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  128  129
CONECT   60   61   61
CONECT   61   62  130
CONECT   62   63   63
CONECT   64   65   66  131
CONECT   65  132
CONECT   66   67  133
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  134
CONECT   71  135
END
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SMILES for HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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 HMDB0011656 (2,4,7,10,13,16,19-Docosaheptaenoyl-CoA)

InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+,23-22+/t32-,36-,37-,38?,42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(22:7N)CoAHMDB
(22:7N)coenzyme AHMDB
2,4,7,10,13,16,19-Docosaheptaenoyl-coenzyme AHMDB
Chemical FormulaC43H64N7O17P3S
Average Molecular Weight1075.991
Monoisotopic Molecular Weight1075.329223883
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]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[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+,23-22+/t32-,36-,37-,38?,42-/m1/s1
InChI KeyHTSMCTDWAPSBNO-FNCOHHGJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.85ALOGPS
logP0.23ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity272.05 m³·mol⁻¹ChemAxon
Polarizability104.53 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]+286.15430932474
DeepCCS[M-H]-284.4330932474
DeepCCS[M-2H]-318.46330932474
DeepCCS[M+Na]+292.41430932474
AllCCS[M+H]+312.132859911
AllCCS[M+H-H2O]+312.532859911
AllCCS[M+NH4]+311.732859911
AllCCS[M+Na]+311.532859911
AllCCS[M-H]-327.332859911
AllCCS[M+Na-2H]-333.532859911
AllCCS[M+HCOO]-340.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.01 minutes32390414
Predicted by Siyang on May 30, 202220.9514 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid126.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3923.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid144.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid219.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid187.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid255.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid926.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid733.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)547.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1739.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid924.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1423.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid626.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid456.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate337.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA105.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4902120100-97a2cf7f6311ba2803ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 20V, Positive-QTOFsplash10-000i-1903140000-76d4a5560a9790322c3c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-5759b88c87807bbd43332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 10V, Negative-QTOFsplash10-0a59-9715250500-54228c00f562efd107dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 20V, Negative-QTOFsplash10-053r-5912220100-4a30d13cd04ac28f651b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 40V, Negative-QTOFsplash10-0a7i-5900100000-7b28bf4ca7ff0dcacf342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 10V, Positive-QTOFsplash10-004i-9100000011-b449fdb8d12541116e892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 20V, Positive-QTOFsplash10-0f80-7700000109-94621a30584a9a78b17c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 40V, Positive-QTOFsplash10-014i-0000490000-f97a975a178423dc523c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 10V, Negative-QTOFsplash10-00di-9000000000-3f9d820b732a3b47ca112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 20V, Negative-QTOFsplash10-00gr-9101201330-172c9d08ee283e35d5282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA 40V, Negative-QTOFsplash10-00vi-9002200300-0f45c2fb4525925e3bc52021-09-24Wishart LabView 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 IDFDB028347
KNApSAcK IDNot Available
Chemspider ID35032080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.