Hmdb loader

Showing metabocard for (2E)-Hexacosenoyl-CoA (HMDB0062228)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:25 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062228
Secondary Accession Numbers
  • HMDB62228
Metabolite Identification
Common Name(2E)-Hexacosenoyl-CoA
Description(2E)-Hexacosenoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (2E)-Hexacosenoyl-CoA.
Structure
Data?1563866282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062228 ((2E)-Hexacosenoyl-CoA)


  Mrv1652305161801212D          

 75 77  0  0  0  0            999 V2000
   14.9789   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6934   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4078   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1223   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8368   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5513   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9802   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6947   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4091   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1236   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5526   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2670   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9815   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6960   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4104   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1249   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8394   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2683   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9828   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6973   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4117   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -8.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8355   -7.1174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4065   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -7.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8342   -7.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5638  -10.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7937  -12.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222  -12.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8484  -11.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
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 74 70  1  0  0  0  0
 75 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

HMDB0062228
     RDKit          3D
(2E)-Hexacosenoyl-CoA
159161  0  0  0  0  0  0  0  0999 V2000
   21.5746   -1.4867    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6675   -0.2789    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3628   -0.5204    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4511    0.6918    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1897    0.9582   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -0.2091   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3423    0.0939   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7237   -0.9782   -3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2931   -1.3237   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3996   -0.1262   -3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395   -0.5525   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505    0.6313   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806    1.8052   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    1.5940   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    1.2818   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.1702    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    0.9219   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.4096   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -0.5039   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.2471   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -1.1415    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -0.7328    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.8770    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -0.3500   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.6483   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    1.5576   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    1.3677    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4325    3.5758    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0322    2.0674    3.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4954   -2.8868    2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156   -1.2270    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -2.3324   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4524   -0.0759   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642   -0.8300    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072   -1.8996    2.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0579   -1.4429    3.0237 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0582   -2.3550    4.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    0.1462    3.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5140   -1.7041    2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1579   -1.0342    2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0534   -0.1102    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.7222   -1.6861    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7778   -1.4304    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1821   -1.3215   -1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1856   -2.1394   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8447   -1.7956   -2.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5955   -0.7504   -3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6415   -0.0104   -4.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7777   -0.3517   -5.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5337    0.9786   -4.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3311    1.2657   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3033    0.5604   -2.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4203   -0.4610   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4920   -0.2385    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2706   -0.5853    1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2965    0.5458    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6072    1.1338    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9060    2.8022    0.2339 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.9971    3.6067    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6615    3.2554   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5107    3.1564    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2593   -1.5739    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9174   -2.3811    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270   -1.4190    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5067   -0.1156   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062228 ((2E)-Hexacosenoyl-CoA)


  Mrv1652305161801212D          

 75 77  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 55 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 68 53  1  0  0  0  0
 65 56  1  0  0  0  0
 65 59  1  0  0  0  0
 72 32  1  0  0  0  0
 73 36  1  0  0  0  0
 74 70  1  0  0  0  0
 75 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)

> <INCHI_KEY>
GGUUXBBWTGIIGE-UHFFFAOYSA-N

> <FORMULA>
C47H84N7O17P3S

> <MOLECULAR_WEIGHT>
1144.2

> <EXACT_MASS>
1143.485726441

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
122.51101877200824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.537492261523094

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862538653223098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191391536460024

> <JCHEM_PKA_STRONGEST_BASIC>
6.412266322548324

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
284.79459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

HMDB0062228
     RDKit          3D
(2E)-Hexacosenoyl-CoA
159161  0  0  0  0  0  0  0  0999 V2000
   21.5746   -1.4867    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6675   -0.2789    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3628   -0.5204    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4511    0.6918    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1897    0.9582   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   -0.2091   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3423    0.0939   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7237   -0.9782   -3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2931   -1.3237   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3996   -0.1262   -3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395   -0.5525   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505    0.6313   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806    1.8052   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    1.5940   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    1.2818   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.1702    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    0.9219   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.4096   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -0.5039   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.2471   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -1.1415    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -0.7328    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.8770    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -0.3500   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.6483   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    1.5576   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    1.3677    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    2.9149   -0.6588 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    3.5758    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.7661    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.3636    0.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    1.1045    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.0674    3.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.3555    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.1253    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -0.4691    2.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897   -0.7713    2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334   -0.0176    3.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -1.7594    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -2.8868    2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156   -1.2270    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -2.3324   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4524   -0.0759   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642   -0.8300    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072   -1.8996    2.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0579   -1.4429    3.0237 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0582   -2.3550    4.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    0.1462    3.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5140   -1.7041    2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5908   -0.4125    2.5142 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.3743    0.6709    1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3506    0.1878    4.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1579   -1.0342    2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0534   -0.1102    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4808   -0.5857    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7222   -1.6861    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7778   -1.4304    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1821   -1.3215   -1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1856   -2.1394   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8447   -1.7956   -2.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5955   -0.7504   -3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6415   -0.0104   -4.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7777   -0.3517   -5.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5337    0.9786   -4.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3311    1.2657   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3033    0.5604   -2.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4203   -0.4610   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4920   -0.2385    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2706   -0.5853    1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2965    0.5458    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6072    1.1338    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9060    2.8022    0.2339 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.9971    3.6067    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6615    3.2554   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5107    3.1564    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2593   -1.5739    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9174   -2.3811    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270   -1.4190    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5067   -0.1156   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1377    0.6074    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8760   -1.4286    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5905   -0.6530    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0112    1.5692    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5095    0.5506    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1099    1.2730   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4136    1.7868   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028   -1.0940   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5834   -0.4925   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3530    0.3195   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7561    1.0474   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7657   -0.6918   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3628   -1.9008   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2228   -1.5474   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9971   -2.1978   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6295    0.6720   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5588    0.2137   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7668   -0.8325   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7115   -1.3922   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    0.9336   -4.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9894    0.3388   -3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    2.1539   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172    2.6120   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048    0.7758   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8443    2.5293   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072    1.9585   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    0.2494   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4294    2.0622    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378    0.2962    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    1.6986   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    1.0130    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5221   -0.6577   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -1.1783   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    0.2534   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -1.5108   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.8242   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -0.0487   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.2373    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.1971    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.3513    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3336    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -2.0273    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.5528    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -0.9876   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.8031   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    4.6205    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    3.5914    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    3.1825    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.7710   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    2.1522    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.4980    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7408    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.9252    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -2.1739    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881   -0.2282    4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.1391    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -3.1357    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2108   -2.8113    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070   -3.1203   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5017   -1.9388   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.2321    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268   -0.2635   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    0.8203   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0314    0.0231    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8938   -0.5044    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0042    0.1624    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6540   -0.5229    4.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7601    0.0039    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9711    0.8998    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8286   -0.8424    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4069   -2.3679    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7790   -2.9452   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8269    0.0344   -5.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1248   -0.9898   -6.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0254    2.1139   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0443    0.3682    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7776   -1.3200    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6710    1.2679    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9949    2.6269   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9546    2.5056    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
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 41 42  1  0
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 41 44  1  0
 44 45  1  0
 45 46  1  0
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 49 50  1  0
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 50 52  1  0
 50 53  1  0
 53 54  1  0
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 55 56  1  0
 56 57  1  0
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 66 67  2  0
 57 68  1  0
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 68 70  1  0
 70 71  1  0
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 72 74  1  0
 72 75  1  0
 70 55  1  0
 67 58  1  0
 67 61  1  0
  1 76  1  0
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  1 78  1  0
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 65154  1  0
 68155  1  0
 69156  1  0
 70157  1  0
 74158  1  0
 75159  1  0
M  END
Download

PDB for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0      27.961 -14.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.294 -13.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.628 -14.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.962 -13.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.295 -14.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.629 -13.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.963 -14.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.296 -13.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.630 -14.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.964 -13.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.297 -14.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.631 -13.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.965 -14.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.298 -13.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.632 -14.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.966 -13.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.299 -14.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.633 -13.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.967 -14.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.301 -13.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.634 -14.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.968 -13.286   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.302 -14.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.635 -13.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.627 -13.286   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.293 -14.056   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.293 -15.596   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      23.960 -13.286   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      22.626 -14.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.292 -13.286   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      19.959 -14.056   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.625 -13.286   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.291 -14.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.958 -13.286   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.624 -14.056   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.290 -13.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.956 -14.056   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.623 -13.286   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.956 -15.596   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.416 -15.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.496 -15.596   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.956 -17.136   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.623 -17.906   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      10.623 -19.446   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0       9.083 -19.446   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.163 -19.446   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.623 -20.986   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       9.289 -21.756   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0       8.519 -20.422   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.059 -23.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.955 -22.526   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.955 -24.066   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.622 -24.836   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.461 -26.367   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.954 -26.688   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       4.328 -28.094   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       5.098 -29.428   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       4.068 -30.573   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.661 -29.946   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.254 -30.573   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       1.093 -32.104   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       0.008 -29.667   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       0.169 -28.136   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       1.576 -27.509   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       2.822 -28.415   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.184 -25.354   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.653 -25.193   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.215 -24.209   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.895 -22.703   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0       6.039 -21.673   0.000  0.00  0.00           P+0
HETATM   71  O   UNK     0       7.070 -22.817   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.625 -11.746   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.290 -11.746   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.009 -20.528   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.184 -20.642   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
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   24                                                       
CONECT   24   23                                                            
CONECT   25    1   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   72                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   73                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   68                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   66                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   56   59                                                  
CONECT   66   55   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   53                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   74   75                                             
CONECT   71   70                                                            
CONECT   72   32                                                            
CONECT   73   36                                                            
CONECT   74   70                                                            
CONECT   75   70                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END
Download

3D PDB for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

COMPND    HMDB0062228
HETATM    1  C1  UNL     1      21.575  -1.487   0.878  1.00  0.00           C  
HETATM    2  C2  UNL     1      20.667  -0.279   0.716  1.00  0.00           C  
HETATM    3  C3  UNL     1      19.363  -0.520   1.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.451   0.692   1.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      18.190   0.958  -0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.530  -0.209  -0.862  1.00  0.00           C  
HETATM    7  C7  UNL     1      17.342   0.094  -2.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      16.724  -0.978  -3.122  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.293  -1.324  -2.800  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.400  -0.126  -3.077  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.939  -0.552  -2.876  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.051   0.631  -3.238  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.181   1.805  -2.362  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.675   1.594  -0.924  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.197   1.282  -1.110  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.395   1.170   0.148  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.959   0.922  -0.299  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.767  -0.410  -0.958  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.385  -0.504  -1.580  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.246  -0.247  -0.668  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.043  -1.142   0.497  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.881  -0.733   1.300  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.508  -0.877   0.805  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.150  -0.350  -0.482  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.402   0.648  -0.865  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.673   1.558  -0.047  1.00  0.00           C  
HETATM   27  O1  UNL     1       0.733   1.368   1.228  1.00  0.00           O  
HETATM   28  S1  UNL     1      -0.278   2.915  -0.659  1.00  0.00           S  
HETATM   29  C27 UNL     1      -1.433   3.576   0.579  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.680   2.766   0.660  1.00  0.00           C  
HETATM   31  N1  UNL     1      -2.444   1.364   0.947  1.00  0.00           N  
HETATM   32  C29 UNL     1      -2.133   1.105   2.179  1.00  0.00           C  
HETATM   33  O2  UNL     1      -2.032   2.067   3.136  1.00  0.00           O  
HETATM   34  C30 UNL     1      -1.883  -0.355   2.512  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.164  -1.125   2.055  1.00  0.00           C  
HETATM   36  N2  UNL     1      -4.221  -0.469   2.810  1.00  0.00           N  
HETATM   37  C32 UNL     1      -5.490  -0.771   2.613  1.00  0.00           C  
HETATM   38  O3  UNL     1      -6.333  -0.018   3.447  1.00  0.00           O  
HETATM   39  C33 UNL     1      -5.894  -1.759   1.653  1.00  0.00           C  
HETATM   40  O4  UNL     1      -6.495  -2.887   2.253  1.00  0.00           O  
HETATM   41  C34 UNL     1      -6.916  -1.227   0.674  1.00  0.00           C  
HETATM   42  C35 UNL     1      -7.301  -2.332  -0.323  1.00  0.00           C  
HETATM   43  C36 UNL     1      -6.452  -0.076  -0.156  1.00  0.00           C  
HETATM   44  C37 UNL     1      -8.164  -0.830   1.426  1.00  0.00           C  
HETATM   45  O5  UNL     1      -8.707  -1.900   2.132  1.00  0.00           O  
HETATM   46  P1  UNL     1     -10.058  -1.443   3.024  1.00  0.00           P  
HETATM   47  O6  UNL     1     -10.058  -2.355   4.267  1.00  0.00           O  
HETATM   48  O7  UNL     1      -9.894   0.146   3.588  1.00  0.00           O  
HETATM   49  O8  UNL     1     -11.514  -1.704   2.252  1.00  0.00           O  
HETATM   50  P2  UNL     1     -12.591  -0.413   2.514  1.00  0.00           P  
HETATM   51  O9  UNL     1     -12.374   0.671   1.516  1.00  0.00           O  
HETATM   52  O10 UNL     1     -12.351   0.188   4.101  1.00  0.00           O  
HETATM   53  O11 UNL     1     -14.158  -1.034   2.465  1.00  0.00           O  
HETATM   54  C38 UNL     1     -15.053  -0.110   1.944  1.00  0.00           C  
HETATM   55  C39 UNL     1     -16.481  -0.586   1.912  1.00  0.00           C  
HETATM   56  O12 UNL     1     -16.722  -1.686   1.147  1.00  0.00           O  
HETATM   57  C40 UNL     1     -17.778  -1.430   0.263  1.00  0.00           C  
HETATM   58  N3  UNL     1     -17.182  -1.322  -1.042  1.00  0.00           N  
HETATM   59  C41 UNL     1     -16.186  -2.139  -1.522  1.00  0.00           C  
HETATM   60  N4  UNL     1     -15.845  -1.796  -2.761  1.00  0.00           N  
HETATM   61  C42 UNL     1     -16.595  -0.750  -3.138  1.00  0.00           C  
HETATM   62  C43 UNL     1     -16.641  -0.010  -4.325  1.00  0.00           C  
HETATM   63  N5  UNL     1     -15.778  -0.352  -5.391  1.00  0.00           N  
HETATM   64  N6  UNL     1     -17.534   0.979  -4.338  1.00  0.00           N  
HETATM   65  C44 UNL     1     -18.331   1.266  -3.315  1.00  0.00           C  
HETATM   66  N7  UNL     1     -18.303   0.560  -2.152  1.00  0.00           N  
HETATM   67  C45 UNL     1     -17.420  -0.461  -2.072  1.00  0.00           C  
HETATM   68  C46 UNL     1     -18.492  -0.239   0.765  1.00  0.00           C  
HETATM   69  O13 UNL     1     -19.271  -0.585   1.885  1.00  0.00           O  
HETATM   70  C47 UNL     1     -17.297   0.546   1.368  1.00  0.00           C  
HETATM   71  O14 UNL     1     -16.607   1.134   0.319  1.00  0.00           O  
HETATM   72  P3  UNL     1     -16.906   2.802   0.234  1.00  0.00           P  
HETATM   73  O15 UNL     1     -15.997   3.607   1.098  1.00  0.00           O  
HETATM   74  O16 UNL     1     -16.662   3.255  -1.403  1.00  0.00           O  
HETATM   75  O17 UNL     1     -18.511   3.156   0.607  1.00  0.00           O  
HETATM   76  H1  UNL     1      22.259  -1.574   0.029  1.00  0.00           H  
HETATM   77  H2  UNL     1      20.917  -2.381   0.849  1.00  0.00           H  
HETATM   78  H3  UNL     1      22.127  -1.419   1.822  1.00  0.00           H  
HETATM   79  H4  UNL     1      20.507  -0.116  -0.363  1.00  0.00           H  
HETATM   80  H5  UNL     1      21.138   0.607   1.146  1.00  0.00           H  
HETATM   81  H6  UNL     1      18.876  -1.429   1.089  1.00  0.00           H  
HETATM   82  H7  UNL     1      19.590  -0.653   2.540  1.00  0.00           H  
HETATM   83  H8  UNL     1      19.011   1.569   1.684  1.00  0.00           H  
HETATM   84  H9  UNL     1      17.509   0.551   1.844  1.00  0.00           H  
HETATM   85  H10 UNL     1      19.110   1.273  -0.672  1.00  0.00           H  
HETATM   86  H11 UNL     1      17.414   1.787  -0.204  1.00  0.00           H  
HETATM   87  H12 UNL     1      18.203  -1.094  -0.761  1.00  0.00           H  
HETATM   88  H13 UNL     1      16.583  -0.492  -0.395  1.00  0.00           H  
HETATM   89  H14 UNL     1      18.353   0.319  -2.772  1.00  0.00           H  
HETATM   90  H15 UNL     1      16.756   1.047  -2.465  1.00  0.00           H  
HETATM   91  H16 UNL     1      16.766  -0.692  -4.198  1.00  0.00           H  
HETATM   92  H17 UNL     1      17.363  -1.901  -3.034  1.00  0.00           H  
HETATM   93  H18 UNL     1      15.223  -1.547  -1.704  1.00  0.00           H  
HETATM   94  H19 UNL     1      14.997  -2.198  -3.409  1.00  0.00           H  
HETATM   95  H20 UNL     1      14.629   0.672  -2.350  1.00  0.00           H  
HETATM   96  H21 UNL     1      14.559   0.214  -4.131  1.00  0.00           H  
HETATM   97  H22 UNL     1      12.767  -0.832  -1.841  1.00  0.00           H  
HETATM   98  H23 UNL     1      12.712  -1.392  -3.533  1.00  0.00           H  
HETATM   99  H24 UNL     1      12.402   0.934  -4.278  1.00  0.00           H  
HETATM  100  H25 UNL     1      10.989   0.339  -3.364  1.00  0.00           H  
HETATM  101  H26 UNL     1      13.244   2.154  -2.335  1.00  0.00           H  
HETATM  102  H27 UNL     1      11.517   2.612  -2.772  1.00  0.00           H  
HETATM  103  H28 UNL     1      12.205   0.776  -0.426  1.00  0.00           H  
HETATM  104  H29 UNL     1      11.844   2.529  -0.389  1.00  0.00           H  
HETATM  105  H30 UNL     1       9.707   1.959  -1.827  1.00  0.00           H  
HETATM  106  H31 UNL     1      10.202   0.249  -1.563  1.00  0.00           H  
HETATM  107  H32 UNL     1       9.429   2.062   0.771  1.00  0.00           H  
HETATM  108  H33 UNL     1       9.738   0.296   0.731  1.00  0.00           H  
HETATM  109  H34 UNL     1       7.609   1.699  -0.993  1.00  0.00           H  
HETATM  110  H35 UNL     1       7.321   1.013   0.611  1.00  0.00           H  
HETATM  111  H36 UNL     1       8.522  -0.658  -1.706  1.00  0.00           H  
HETATM  112  H37 UNL     1       7.868  -1.178  -0.144  1.00  0.00           H  
HETATM  113  H38 UNL     1       6.368   0.253  -2.385  1.00  0.00           H  
HETATM  114  H39 UNL     1       6.309  -1.511  -2.051  1.00  0.00           H  
HETATM  115  H40 UNL     1       5.450   0.824  -0.218  1.00  0.00           H  
HETATM  116  H41 UNL     1       4.369  -0.049  -1.270  1.00  0.00           H  
HETATM  117  H42 UNL     1       5.980  -1.237   1.125  1.00  0.00           H  
HETATM  118  H43 UNL     1       4.863  -2.197   0.154  1.00  0.00           H  
HETATM  119  H44 UNL     1       3.947  -1.351   2.270  1.00  0.00           H  
HETATM  120  H45 UNL     1       4.005   0.334   1.702  1.00  0.00           H  
HETATM  121  H46 UNL     1       2.320  -2.027   0.786  1.00  0.00           H  
HETATM  122  H47 UNL     1       1.769  -0.553   1.602  1.00  0.00           H  
HETATM  123  H48 UNL     1       2.534  -0.988  -1.350  1.00  0.00           H  
HETATM  124  H49 UNL     1       1.329   0.803  -1.973  1.00  0.00           H  
HETATM  125  H50 UNL     1      -1.659   4.620   0.357  1.00  0.00           H  
HETATM  126  H51 UNL     1      -0.901   3.591   1.582  1.00  0.00           H  
HETATM  127  H52 UNL     1      -3.403   3.183   1.413  1.00  0.00           H  
HETATM  128  H53 UNL     1      -3.135   2.771  -0.372  1.00  0.00           H  
HETATM  129  H54 UNL     1      -2.623   2.152   3.963  1.00  0.00           H  
HETATM  130  H55 UNL     1      -1.787  -0.498   3.570  1.00  0.00           H  
HETATM  131  H56 UNL     1      -1.077  -0.741   1.877  1.00  0.00           H  
HETATM  132  H57 UNL     1      -3.291  -0.925   0.992  1.00  0.00           H  
HETATM  133  H58 UNL     1      -3.027  -2.174   2.286  1.00  0.00           H  
HETATM  134  H59 UNL     1      -6.388  -0.228   4.437  1.00  0.00           H  
HETATM  135  H60 UNL     1      -5.031  -2.139   1.070  1.00  0.00           H  
HETATM  136  H61 UNL     1      -5.982  -3.136   3.070  1.00  0.00           H  
HETATM  137  H62 UNL     1      -8.211  -2.811   0.064  1.00  0.00           H  
HETATM  138  H63 UNL     1      -6.507  -3.120  -0.327  1.00  0.00           H  
HETATM  139  H64 UNL     1      -7.502  -1.939  -1.329  1.00  0.00           H  
HETATM  140  H65 UNL     1      -5.398   0.232   0.028  1.00  0.00           H  
HETATM  141  H66 UNL     1      -6.527  -0.264  -1.273  1.00  0.00           H  
HETATM  142  H67 UNL     1      -7.121   0.820  -0.010  1.00  0.00           H  
HETATM  143  H68 UNL     1      -8.031   0.023   2.065  1.00  0.00           H  
HETATM  144  H69 UNL     1      -8.894  -0.504   0.628  1.00  0.00           H  
HETATM  145  H70 UNL     1     -10.004   0.162   4.552  1.00  0.00           H  
HETATM  146  H71 UNL     1     -12.654  -0.523   4.749  1.00  0.00           H  
HETATM  147  H72 UNL     1     -14.760   0.004   0.855  1.00  0.00           H  
HETATM  148  H73 UNL     1     -14.971   0.900   2.393  1.00  0.00           H  
HETATM  149  H74 UNL     1     -16.829  -0.842   2.950  1.00  0.00           H  
HETATM  150  H75 UNL     1     -18.407  -2.368   0.294  1.00  0.00           H  
HETATM  151  H76 UNL     1     -15.779  -2.945  -0.918  1.00  0.00           H  
HETATM  152  H77 UNL     1     -14.827   0.034  -5.435  1.00  0.00           H  
HETATM  153  H78 UNL     1     -16.125  -0.990  -6.126  1.00  0.00           H  
HETATM  154  H79 UNL     1     -19.025   2.114  -3.436  1.00  0.00           H  
HETATM  155  H80 UNL     1     -19.044   0.368   0.060  1.00  0.00           H  
HETATM  156  H81 UNL     1     -18.778  -1.320   2.367  1.00  0.00           H  
HETATM  157  H82 UNL     1     -17.671   1.268   2.101  1.00  0.00           H  
HETATM  158  H83 UNL     1     -15.995   2.627  -1.827  1.00  0.00           H  
HETATM  159  H84 UNL     1     -18.955   2.506   1.180  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   87   88
CONECT    7    8   89   90
CONECT    8    9   91   92
CONECT    9   10   93   94
CONECT   10   11   95   96
CONECT   11   12   97   98
CONECT   12   13   99  100
CONECT   13   14  101  102
CONECT   14   15  103  104
CONECT   15   16  105  106
CONECT   16   17  107  108
CONECT   17   18  109  110
CONECT   18   19  111  112
CONECT   19   20  113  114
CONECT   20   21  115  116
CONECT   21   22  117  118
CONECT   22   23  119  120
CONECT   23   24  121  122
CONECT   24   25   25  123
CONECT   25   26  124
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30  125  126
CONECT   30   31  127  128
CONECT   31   32   32
CONECT   32   33   34
CONECT   33  129
CONECT   34   35  130  131
CONECT   35   36  132  133
CONECT   36   37   37
CONECT   37   38   39
CONECT   38  134
CONECT   39   40   41  135
CONECT   40  136
CONECT   41   42   43   44
CONECT   42  137  138  139
CONECT   43  140  141  142
CONECT   44   45  143  144
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  145
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  146
CONECT   53   54
CONECT   54   55  147  148
CONECT   55   56   70  149
CONECT   56   57
CONECT   57   58   68  150
CONECT   58   59   67
CONECT   59   60   60  151
CONECT   60   61
CONECT   61   62   62   67
CONECT   62   63   64
CONECT   63  152  153
CONECT   64   65   65
CONECT   65   66  154
CONECT   66   67   67
CONECT   68   69   70  155
CONECT   69  156
CONECT   70   71  157
CONECT   71   72
CONECT   72   73   73   74   75
CONECT   74  158
CONECT   75  159
END
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SMILES for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0062228 ((2E)-Hexacosenoyl-CoA)

InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-Hexacosenoyl-CoA(4-)HMDB
(e)-2-Hexacosenoyl-coenzyme A(4-)HMDB
trans-2-Hexacosenoyl-coenzyme A(4-)HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-hexacos-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acidHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-hexacos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphateHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-hexacos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acidHMDB
Chemical FormulaC47H84N7O17P3S
Average Molecular Weight1144.2
Monoisotopic Molecular Weight1143.485726441
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)
InChI KeyGGUUXBBWTGIIGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.017 g/lALOGPS
LogP5.69ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.11ALOGPS
logP5.54ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.41ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity284.79 m³·mol⁻¹ChemAxon
Polarizability122.51 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]-322.68730932474
DeepCCS[M+Na]+297.430932474
AllCCS[M+H]+322.032859911
AllCCS[M+H-H2O]+322.432859911
AllCCS[M+NH4]+321.632859911
AllCCS[M+Na]+321.432859911
AllCCS[M-H]-298.132859911
AllCCS[M+Na-2H]-303.332859911
AllCCS[M+HCOO]-308.932859911

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. Predicted by Afia on May 17, 2022.7.4 minutes32390414
Predicted by Siyang on May 30, 202218.5869 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3913.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid112.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid277.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid408.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid866.1 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 Acid921.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)805.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1569.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid941.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1370.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid563.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid521.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate128.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA19.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 10V, Positive-QTOFsplash10-000i-1900330100-fa63345fb15129071f652019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 20V, Positive-QTOFsplash10-000i-1901532000-1f70f6065b6a67226cd22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900210000-494acf4b0f30de0948032019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 10V, Negative-QTOFsplash10-0059-2902131300-a4efdc86d2195c5b9e432019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 20V, Negative-QTOFsplash10-003r-3902010100-60918fbc0ceef678784a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 40V, Negative-QTOFsplash10-057i-4900000000-07e997c431d5e00436582019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 10V, Negative-QTOFsplash10-0006-0900000000-afe29746cf4854c507ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 20V, Negative-QTOFsplash10-002f-4901304310-7765150ee3863de7c8622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 40V, Negative-QTOFsplash10-00bi-9803400400-780d66a489d6e1e710de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 10V, Positive-QTOFsplash10-0006-0900000000-a6cfcd46b6d778b8ec352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 20V, Positive-QTOFsplash10-0fvi-9700200615-3a8c1517e1ecbf7ac4782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Hexacosenoyl-CoA 40V, Positive-QTOFsplash10-000i-0000159000-65eeeb3a98eb0877b91e2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74940740
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.