Hmdb loader

Showing metabocard for Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA (HMDB0060199)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:04:38 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060199
Secondary Accession Numbers
  • HMDB60199
Metabolite Identification
Common NameDocosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA
DescriptionDocosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866027
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)


  Mrv0541 05091314042D          

 71 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

HMDB0060199
     RDKit          3D
Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   19.4733    1.0574   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3612    0.7170   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886   -0.3492    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2255   -1.5148    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9158   -2.1704    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1028   -2.9769    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -1.8312    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)


  Mrv0541 05091314042D          

 71 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0060199

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(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-/t32-,36+,37+,38-,42-/m0/s1

> <INCHI_KEY>
MENFZXMQSYYVRK-BZXSZLELSA-N

> <FORMULA>
C43H66N7O17P3S

> <MOLECULAR_WEIGHT>
1078.007

> <EXACT_MASS>
1077.344873947

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
104.91327215610062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
0.40384883459651527

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9025220678008523

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206479448749251

> <JCHEM_PKA_STRONGEST_BASIC>
4.936195669791587

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
271.99690000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

HMDB0060199
     RDKit          3D
Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   19.4733    1.0574   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3612    0.7170   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886   -0.3492    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2255   -1.5148    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -1.8950   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9158   -2.1704    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7910   -1.5259    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -0.4439   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2511    0.7963    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1403    1.4476    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9221    1.0427   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930    0.8080    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -0.3110    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -1.5045    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3735   -2.1176   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -1.7932   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976   -0.7089   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6281    0.5018    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    0.9543    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.2672    2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    1.2535    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.6853    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.8093    4.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.1197    2.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.8260    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.1229   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    1.1856   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    2.1488   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    3.3892    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    2.2050   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    2.5983    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.7484   -0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.9352   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    2.4726   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    0.4975   -0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4169   -0.2028   -1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -0.0682    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -1.5610    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.5547    2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    0.0111   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -0.5461    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667   -0.4751    0.0118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3745   -1.0569    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7669    1.1009   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1943   -1.4329   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2110   -2.7717   -1.2031 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7504   -3.7099   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2955   -3.5288   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7454   -2.1678   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3736   -1.7567   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7404   -1.1978   -1.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7762   -0.0800   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1437    0.1607   -0.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4348    1.1754    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4421    1.1362    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7851    2.3468    2.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9940    3.1577    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3594    4.5094    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5693    5.1902    2.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4977    5.0932   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2906    4.3962   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9407    3.1062   -1.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7835    2.4573   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7574   -1.1737   -0.5394 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1056   -1.4271    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6724   -2.1356   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0507   -2.6633    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1908   -4.3445    0.0241 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7142   -4.7608   -1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6294   -4.9698    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2581   -4.9409    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3877    1.1296   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5429    0.2764   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2196    2.0362   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3926    0.6016   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560    1.6600    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6701   -0.1423    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6118   -2.2554    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2715   -2.9289   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097   -1.2719   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -2.9769    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -1.8312    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2031   -0.2929   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5330   -0.8018   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    1.1804    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    2.3874    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993    0.3004   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    2.0081   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    1.6557    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -0.3301    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928   -2.3083    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   -1.4553   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -3.1381   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -2.6251   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -1.1379   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -0.4024   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    1.2042   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    1.9170    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.6734    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.0889    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2021    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.6014    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3997    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -1.6418    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.3852   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -0.5581   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.7689   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2241    1.0330   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2299   -5.9502    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -29.424  -2.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.316  10.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.856   7.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -30.757  -1.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -32.091  -2.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.425  -1.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -33.425  -0.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -34.758   0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -34.758   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -33.425   2.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -33.425   4.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -32.091   5.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -30.757   4.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -29.424   5.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -29.424   6.699   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.757   7.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -30.757   9.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.424   9.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.090   9.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.756   9.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.423   9.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -25.423   7.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.089   6.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.754   9.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.421   9.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.422   6.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.422   5.159   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.465  10.907   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.752   8.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.867   5.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.155   9.707   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.925  10.907   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.088   9.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -24.089   5.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.155   7.216   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.445  11.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.020  12.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.420   9.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.476   5.709   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.691   7.692   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.753   9.009   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.445  10.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.086   9.009   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.940   5.234   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0     -20.088   7.469   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -16.087   9.779   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       2.331   4.679   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.546   6.661   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       4.061   8.462   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       1.691   9.232   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0     -21.422   9.779   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -25.423   4.389   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.691  12.582   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.420  11.319   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.753   7.469   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.679  13.731   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.565  15.906   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.610  15.792   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.775  11.113   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.775   8.033   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.751   7.469   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.855   6.906   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.235   9.573   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.419   9.009   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.020   9.661   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.496  13.617   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.315   9.573   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0      -0.465  14.762   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      -5.775   9.573   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      -8.085   8.239   0.000  0.00  0.00           P+0
HETATM   71  S   UNK     0     -22.755   4.389   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   34                                                       
CONECT   24   25   33                                                       
CONECT   25   24   46                                                       
CONECT   26   27   45                                                       
CONECT   27   26   71                                                       
CONECT   28   32   63                                                       
CONECT   29   43   64                                                       
CONECT   30   47   48                                                       
CONECT   31   49   50                                                       
CONECT   32   28   37   65                                                  
CONECT   33   24   45   51                                                  
CONECT   34   23   52   71                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   53                                                  
CONECT   37   32   36   66                                                  
CONECT   38   41   43   54                                                  
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   55                                                  
CONECT   42   36   50   65                                                  
CONECT   43    2    3   29   38                                             
CONECT   44   39                                                            
CONECT   45   26   33                                                       
CONECT   46   25   41                                                       
CONECT   47   30   39                                                       
CONECT   48   30   40                                                       
CONECT   49   31   35                                                       
CONECT   50   31   40   42                                                  
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   36                                                            
CONECT   54   38                                                            
CONECT   55   41                                                            
CONECT   56   68                                                            
CONECT   57   68                                                            
CONECT   58   68                                                            
CONECT   59   69                                                            
CONECT   60   69                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63   28   69                                                       
CONECT   64   29   70                                                       
CONECT   65   32   42                                                       
CONECT   66   37   68                                                       
CONECT   67   69   70                                                       
CONECT   68   56   57   58   66                                             
CONECT   69   59   60   63   67                                             
CONECT   70   61   62   64   67                                             
CONECT   71   27   34                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
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3D PDB for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

COMPND    HMDB0060199
HETATM    1  C1  UNL     1      19.473   1.057  -1.602  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.361   0.717  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.789  -0.349   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.226  -1.515   0.433  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.023  -1.895  -0.366  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.916  -2.170   0.572  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.791  -1.526   0.555  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.452  -0.444  -0.393  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.251   0.796   0.369  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.140   1.448   0.396  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.922   1.043  -0.328  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.893   0.808   0.724  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.257  -0.311   0.926  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.433  -1.504   0.168  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.374  -2.118  -0.578  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.166  -1.793  -0.828  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.298  -0.709  -0.523  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.628   0.502   0.160  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.151   0.954   1.287  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.135   0.267   2.089  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.955   1.254   2.182  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.875   0.685   2.979  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.017   0.809   4.235  1.00  0.00           O  
HETATM   24  S1  UNL     1       2.464  -0.120   2.435  1.00  0.00           S  
HETATM   25  C23 UNL     1       2.352  -0.826   0.838  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.549   0.123  -0.322  1.00  0.00           C  
HETATM   27  N1  UNL     1       1.772   1.186  -0.376  1.00  0.00           N  
HETATM   28  C25 UNL     1       1.054   2.149  -0.429  1.00  0.00           C  
HETATM   29  O2  UNL     1       1.631   3.389   0.042  1.00  0.00           O  
HETATM   30  C26 UNL     1      -0.341   2.205  -0.921  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.231   2.598   0.257  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.562   2.748  -0.197  1.00  0.00           N  
HETATM   33  C28 UNL     1      -3.502   1.935  -0.384  1.00  0.00           C  
HETATM   34  O3  UNL     1      -4.706   2.473  -0.855  1.00  0.00           O  
HETATM   35  C29 UNL     1      -3.395   0.497  -0.139  1.00  0.00           C  
HETATM   36  O4  UNL     1      -3.417  -0.203  -1.368  1.00  0.00           O  
HETATM   37  C30 UNL     1      -4.557  -0.068   0.660  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.251  -1.561   0.828  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.647   0.555   2.009  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.875   0.011  -0.055  1.00  0.00           C  
HETATM   41  O5  UNL     1      -6.849  -0.546   0.814  1.00  0.00           O  
HETATM   42  P1  UNL     1      -8.367  -0.475   0.012  1.00  0.00           P  
HETATM   43  O6  UNL     1      -9.374  -1.057   0.939  1.00  0.00           O  
HETATM   44  O7  UNL     1      -8.767   1.101  -0.394  1.00  0.00           O  
HETATM   45  O8  UNL     1      -8.194  -1.433  -1.369  1.00  0.00           O  
HETATM   46  P2  UNL     1      -9.211  -2.772  -1.203  1.00  0.00           P  
HETATM   47  O9  UNL     1      -8.750  -3.710  -0.131  1.00  0.00           O  
HETATM   48  O10 UNL     1      -9.296  -3.529  -2.724  1.00  0.00           O  
HETATM   49  O11 UNL     1     -10.745  -2.168  -0.746  1.00  0.00           O  
HETATM   50  C34 UNL     1     -11.374  -1.757  -1.903  1.00  0.00           C  
HETATM   51  C35 UNL     1     -12.740  -1.198  -1.728  1.00  0.00           C  
HETATM   52  O12 UNL     1     -12.776  -0.080  -0.909  1.00  0.00           O  
HETATM   53  C36 UNL     1     -14.144   0.161  -0.786  1.00  0.00           C  
HETATM   54  N3  UNL     1     -14.435   1.175   0.183  1.00  0.00           N  
HETATM   55  C37 UNL     1     -14.442   1.136   1.510  1.00  0.00           C  
HETATM   56  N4  UNL     1     -14.785   2.347   2.042  1.00  0.00           N  
HETATM   57  C38 UNL     1     -14.994   3.158   1.001  1.00  0.00           C  
HETATM   58  C39 UNL     1     -15.359   4.509   1.032  1.00  0.00           C  
HETATM   59  N5  UNL     1     -15.569   5.190   2.245  1.00  0.00           N  
HETATM   60  N6  UNL     1     -15.498   5.093  -0.166  1.00  0.00           N  
HETATM   61  C40 UNL     1     -15.291   4.396  -1.333  1.00  0.00           C  
HETATM   62  N7  UNL     1     -14.941   3.106  -1.321  1.00  0.00           N  
HETATM   63  C41 UNL     1     -14.784   2.457  -0.153  1.00  0.00           C  
HETATM   64  C42 UNL     1     -14.757  -1.174  -0.539  1.00  0.00           C  
HETATM   65  O13 UNL     1     -15.106  -1.427   0.785  1.00  0.00           O  
HETATM   66  C43 UNL     1     -13.672  -2.136  -0.991  1.00  0.00           C  
HETATM   67  O14 UNL     1     -13.051  -2.663   0.121  1.00  0.00           O  
HETATM   68  P3  UNL     1     -13.191  -4.344   0.024  1.00  0.00           P  
HETATM   69  O15 UNL     1     -13.714  -4.761  -1.331  1.00  0.00           O  
HETATM   70  O16 UNL     1     -11.629  -4.970   0.243  1.00  0.00           O  
HETATM   71  O17 UNL     1     -14.258  -4.941   1.178  1.00  0.00           O  
HETATM   72  H1  UNL     1      20.388   1.130  -1.009  1.00  0.00           H  
HETATM   73  H2  UNL     1      19.543   0.276  -2.371  1.00  0.00           H  
HETATM   74  H3  UNL     1      19.220   2.036  -2.044  1.00  0.00           H  
HETATM   75  H4  UNL     1      17.393   0.602  -1.101  1.00  0.00           H  
HETATM   76  H5  UNL     1      18.256   1.660   0.008  1.00  0.00           H  
HETATM   77  H6  UNL     1      19.670  -0.142   0.922  1.00  0.00           H  
HETATM   78  H7  UNL     1      18.612  -2.255   1.134  1.00  0.00           H  
HETATM   79  H8  UNL     1      17.272  -2.929  -0.810  1.00  0.00           H  
HETATM   80  H9  UNL     1      16.810  -1.272  -1.212  1.00  0.00           H  
HETATM   81  H10 UNL     1      16.103  -2.977   1.315  1.00  0.00           H  
HETATM   82  H11 UNL     1      14.037  -1.831   1.321  1.00  0.00           H  
HETATM   83  H12 UNL     1      15.203  -0.293  -1.195  1.00  0.00           H  
HETATM   84  H13 UNL     1      13.533  -0.802  -0.923  1.00  0.00           H  
HETATM   85  H14 UNL     1      15.129   1.180   0.959  1.00  0.00           H  
HETATM   86  H15 UNL     1      13.041   2.387   0.984  1.00  0.00           H  
HETATM   87  H16 UNL     1      11.999   0.300  -1.095  1.00  0.00           H  
HETATM   88  H17 UNL     1      11.554   2.008  -0.839  1.00  0.00           H  
HETATM   89  H18 UNL     1      10.681   1.656   1.361  1.00  0.00           H  
HETATM   90  H19 UNL     1       9.575  -0.330   1.810  1.00  0.00           H  
HETATM   91  H20 UNL     1      10.793  -2.308   0.924  1.00  0.00           H  
HETATM   92  H21 UNL     1      11.330  -1.455  -0.536  1.00  0.00           H  
HETATM   93  H22 UNL     1       9.717  -3.138  -1.050  1.00  0.00           H  
HETATM   94  H23 UNL     1       7.649  -2.625  -1.488  1.00  0.00           H  
HETATM   95  H24 UNL     1       6.345  -1.138  -0.048  1.00  0.00           H  
HETATM   96  H25 UNL     1       6.846  -0.402  -1.562  1.00  0.00           H  
HETATM   97  H26 UNL     1       8.361   1.204  -0.368  1.00  0.00           H  
HETATM   98  H27 UNL     1       7.523   1.917   1.690  1.00  0.00           H  
HETATM   99  H28 UNL     1       5.750  -0.673   1.739  1.00  0.00           H  
HETATM  100  H29 UNL     1       6.526   0.089   3.133  1.00  0.00           H  
HETATM  101  H30 UNL     1       5.362   2.202   2.677  1.00  0.00           H  
HETATM  102  H31 UNL     1       4.660   1.601   1.181  1.00  0.00           H  
HETATM  103  H32 UNL     1       1.375  -1.400   0.688  1.00  0.00           H  
HETATM  104  H33 UNL     1       3.126  -1.642   0.670  1.00  0.00           H  
HETATM  105  H34 UNL     1       3.653   0.385  -0.418  1.00  0.00           H  
HETATM  106  H35 UNL     1       2.435  -0.558  -1.279  1.00  0.00           H  
HETATM  107  H36 UNL     1       2.306   3.769  -0.626  1.00  0.00           H  
HETATM  108  H37 UNL     1      -0.686   1.257  -1.315  1.00  0.00           H  
HETATM  109  H38 UNL     1      -0.388   2.983  -1.719  1.00  0.00           H  
HETATM  110  H39 UNL     1      -1.154   1.848   1.081  1.00  0.00           H  
HETATM  111  H40 UNL     1      -0.844   3.597   0.606  1.00  0.00           H  
HETATM  112  H41 UNL     1      -4.892   2.576  -1.845  1.00  0.00           H  
HETATM  113  H42 UNL     1      -2.469   0.213   0.396  1.00  0.00           H  
HETATM  114  H43 UNL     1      -2.846  -1.006  -1.262  1.00  0.00           H  
HETATM  115  H44 UNL     1      -4.519  -2.105  -0.117  1.00  0.00           H  
HETATM  116  H45 UNL     1      -4.888  -1.995   1.625  1.00  0.00           H  
HETATM  117  H46 UNL     1      -3.185  -1.744   1.022  1.00  0.00           H  
HETATM  118  H47 UNL     1      -3.793   0.220   2.606  1.00  0.00           H  
HETATM  119  H48 UNL     1      -4.671   1.682   1.935  1.00  0.00           H  
HETATM  120  H49 UNL     1      -5.554   0.208   2.506  1.00  0.00           H  
HETATM  121  H50 UNL     1      -6.224   1.033  -0.227  1.00  0.00           H  
HETATM  122  H51 UNL     1      -5.873  -0.555  -1.014  1.00  0.00           H  
HETATM  123  H52 UNL     1      -8.665   1.249  -1.383  1.00  0.00           H  
HETATM  124  H53 UNL     1      -8.704  -3.101  -3.399  1.00  0.00           H  
HETATM  125  H54 UNL     1     -11.457  -2.640  -2.577  1.00  0.00           H  
HETATM  126  H55 UNL     1     -10.753  -1.009  -2.438  1.00  0.00           H  
HETATM  127  H56 UNL     1     -13.139  -0.989  -2.745  1.00  0.00           H  
HETATM  128  H57 UNL     1     -14.480   0.476  -1.820  1.00  0.00           H  
HETATM  129  H58 UNL     1     -14.203   0.246   2.096  1.00  0.00           H  
HETATM  130  H59 UNL     1     -16.517   5.088   2.727  1.00  0.00           H  
HETATM  131  H60 UNL     1     -14.882   5.798   2.727  1.00  0.00           H  
HETATM  132  H61 UNL     1     -15.437   4.995  -2.219  1.00  0.00           H  
HETATM  133  H62 UNL     1     -15.685  -1.285  -1.158  1.00  0.00           H  
HETATM  134  H63 UNL     1     -16.019  -1.067   0.973  1.00  0.00           H  
HETATM  135  H64 UNL     1     -14.148  -2.892  -1.652  1.00  0.00           H  
HETATM  136  H65 UNL     1     -11.266  -5.150  -0.657  1.00  0.00           H  
HETATM  137  H66 UNL     1     -14.230  -5.950   1.100  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   99  100
CONECT   21   22  101  102
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  103  104
CONECT   26   27  105  106
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33   33
CONECT   33   34   35
CONECT   34  112
CONECT   35   36   37  113
CONECT   36  114
CONECT   37   38   39   40
CONECT   38  115  116  117
CONECT   39  118  119  120
CONECT   40   41  121  122
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  123
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  124
CONECT   49   50
CONECT   50   51  125  126
CONECT   51   52   66  127
CONECT   52   53
CONECT   53   54   64  128
CONECT   54   55   63
CONECT   55   56   56  129
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  130  131
CONECT   60   61   61
CONECT   61   62  132
CONECT   62   63   63
CONECT   64   65   66  133
CONECT   65  134
CONECT   66   67  135
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  136
CONECT   71  137
END
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SMILES for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0060199 (Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA)

InChI=1S/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(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-/t32-,36+,37+,38-,42-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H66N7O17P3S
Average Molecular Weight1078.007
Monoisotopic Molecular Weight1077.344873947
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(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-/t32-,36+,37+,38-,42-/m0/s1
InChI KeyMENFZXMQSYYVRK-BZXSZLELSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP4.02ALOGPS
logP0.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity272 m³·mol⁻¹ChemAxon
Polarizability104.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-306.12230932474
DeepCCS[M+Na]+280.49830932474
AllCCS[M+H]+311.332859911
AllCCS[M+H-H2O]+311.732859911
AllCCS[M+NH4]+310.832859911
AllCCS[M+Na]+310.732859911
AllCCS[M-H]-327.032859911
AllCCS[M+Na-2H]-333.232859911
AllCCS[M+HCOO]-340.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-cd81b1c235bcaf937eb12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 20V, Positive-QTOFsplash10-000i-2907220000-c29526293703f902f6502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902100000-b5878f350c259f2dd1902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 10V, Negative-QTOFsplash10-0a7i-9714241500-b1ef98d9106d4048bb252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 20V, Negative-QTOFsplash10-003r-4901120100-b783be60d3db4568c4352017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-ffeb2782b55f3c9367ea2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769875
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.