Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-21 23:47:51 UTC

Update Date

2021-09-21 23:47:51 UTC

HMDB ID

HMDB0301422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2E)-Glutaconylcarnitin-CoA

Description

Based on a literature review very few articles have been published on 5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-oxopent-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304102104462D          

 56 58  0  0  0  0            999 V2000
   14.0617    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 39 47  1  0  0  0  0
 43 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END

HMDB0301422
     RDKit          3D
(2E)-Glutaconylcarnitin-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    1.8391    1.8459    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.3410    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.1854    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.1013    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.4104   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1508   -1.0727 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9290   -1.6383   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.0378   -2.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.7000   -0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.0509    0.5012 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9017    0.6075    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -1.6730    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.0998    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.3824   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.5224   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637    1.1955    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -0.0479    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2457   -0.1565    1.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8412    0.8007    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0793    0.3989    2.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2858   -0.8103    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -1.7294    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5226   -1.4279    2.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2096   -2.9219    1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0760   -3.2220    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738   -2.3235    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213   -1.1467    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300   -0.4414   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280   -1.6904   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800    0.6742   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7831    1.3081   -2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    1.1390   -4.0166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7329    1.7096   -4.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -0.5391   -4.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1554    1.7325   -5.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1896    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -1.5907    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.3519   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.5925   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5009   -1.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.0372   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    0.8278   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.0955   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -1.1186   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    0.7525   -0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    0.0624   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860   -1.0362   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303   -0.4130   -2.3896 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719    0.4997   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681    1.2208   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267    0.5620   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3502   -0.4554    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -0.2717    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983    0.9757    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    2.1275    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    0.9513    3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.2143    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.2611    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    2.1186    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.6671    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.8843    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.6721    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.3016    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.2117    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7556   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2189   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    2.0547    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    1.7395   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    2.6281   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2730   -0.7760    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    1.7488    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8916   -2.1126    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0459   -0.5489    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9588   -4.1581   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296   -0.5095   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.0909   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    0.1927   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -0.9410   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0218    1.2974   -5.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.0372    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.9436    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.5495   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6200   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.8712   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.7747   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.1348   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    1.7885   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.3449    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    0.8400    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -1.7313   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098   -1.6705   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    0.5303   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4747    1.5859   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5258   -1.5024   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975   -1.2130    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    0.6798    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 56 96  1  0
M  END


  Mrv1652304102104462D          

 56 58  0  0  0  0            999 V2000
   14.0617    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 39 47  1  0  0  0  0
 43 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3-4,12-14,19-21,25,38-39H,5-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)

> <INCHI_KEY>
KNICHLAGTAALCC-UHFFFAOYSA-N

> <FORMULA>
C26H40N7O19P3S

> <MOLECULAR_WEIGHT>
879.62

> <EXACT_MASS>
879.131254264

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.0373905807568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopent-2-enoic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-5.614476368145872

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.898527516111721

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8208338403689353

> <JCHEM_PKA_STRONGEST_BASIC>
3.859590318021347

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
188.7956

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301422
     RDKit          3D
(2E)-Glutaconylcarnitin-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    1.8391    1.8459    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.3410    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.1854    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.1013    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.4104   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1508   -1.0727 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9290   -1.6383   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.0378   -2.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.7000   -0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.0509    0.5012 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9017    0.6075    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -1.6730    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.0998    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.3824   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.5224   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637    1.1955    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -0.0479    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2457   -0.1565    1.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8412    0.8007    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0793    0.3989    2.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2858   -0.8103    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -1.7294    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5226   -1.4279    2.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2096   -2.9219    1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0760   -3.2220    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738   -2.3235    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213   -1.1467    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300   -0.4414   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280   -1.6904   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800    0.6742   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7831    1.3081   -2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    1.1390   -4.0166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7329    1.7096   -4.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -0.5391   -4.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1554    1.7325   -5.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1896    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -1.5907    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.3519   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.5925   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5009   -1.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.0372   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    0.8278   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.0955   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -1.1186   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    0.7525   -0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    0.0624   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860   -1.0362   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303   -0.4130   -2.3896 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719    0.4997   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681    1.2208   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267    0.5620   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3502   -0.4554    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -0.2717    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983    0.9757    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    2.1275    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    0.9513    3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.2143    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.2611    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    2.1186    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.6671    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.8843    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.6721    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.3016    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.2117    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7556   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2189   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    2.0547    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    1.7395   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    2.6281   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2730   -0.7760    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    1.7488    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8916   -2.1126    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0459   -0.5489    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9588   -4.1581   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296   -0.5095   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.0909   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    0.1927   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -0.9410   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0218    1.2974   -5.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.0372    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.9436    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.5495   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6200   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.8712   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.7747   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.1348   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    1.7885   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.3449    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    0.8400    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -1.7313   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098   -1.6705   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    0.5303   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4747    1.5859   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5258   -1.5024   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975   -1.2130    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    0.6798    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      26.248   3.214   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.582   2.444   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.582   0.904   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.916   3.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.250   2.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.583   3.214   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.917   2.444   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      32.917   0.904   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      34.251   3.214   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      35.584   2.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.918   3.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      38.252   2.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      39.585   3.214   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      39.585   4.754   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      40.919   2.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.253   3.214   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      43.586   2.444   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      44.920   3.214   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      44.920   4.754   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      46.254   2.444   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      46.254   0.904   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      47.587   3.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.357   1.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.817   4.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.921   3.984   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      50.255   3.214   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      51.588   3.984   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      52.358   2.650   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      50.818   5.317   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      52.922   4.754   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      54.256   3.984   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      53.486   2.650   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      55.026   5.317   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      55.589   3.214   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.923   3.984   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      58.257   3.214   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      59.664   3.840   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      60.694   2.696   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      62.226   2.857   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      62.996   4.190   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      64.502   3.870   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      64.663   2.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      65.909   1.433   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      65.748  -0.098   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      64.341  -0.725   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      63.095   0.181   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      63.256   1.712   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      67.316   2.060   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      59.924   1.362   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      60.550  -0.045   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      58.418   1.682   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      57.273   0.652   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      55.809   1.128   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      56.285   2.592   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      55.333  -0.337   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      54.344   1.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   39                                                  
CONECT   48   43                                                            
CONECT   49   38   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   36   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0301422
HETATM    1  C1  UNL     1       1.839   1.846   1.840  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.870   0.341   1.761  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.790  -0.185   3.206  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.650  -0.101   0.991  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.601   0.410  -0.297  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.794  -0.151  -1.073  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.929  -1.638  -0.766  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.540  -0.038  -2.739  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.174   0.700  -0.668  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.123  -0.051   0.501  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.902   0.607   1.871  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.658  -1.673   0.590  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.780   0.100   0.210  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.138   1.382  -0.128  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.631   1.522  -0.371  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.364   1.195   0.761  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.898  -0.048   0.614  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.246  -0.156   1.149  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.841   0.801   1.891  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.079   0.399   2.227  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.286  -0.810   1.705  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.310  -1.729   1.682  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.523  -1.428   2.357  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.210  -2.922   1.033  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.076  -3.222   0.390  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.074  -2.324   0.411  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.121  -1.147   1.029  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.830  -0.441  -0.831  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.228  -1.690  -1.009  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.080   0.674  -1.494  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.783   1.308  -2.484  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.125   1.139  -4.017  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.733   1.710  -4.146  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.976  -0.539  -4.308  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.155   1.733  -5.217  1.00  0.00           O  
HETATM   36  C15 UNL     1       3.139  -0.190   1.197  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.086  -1.591   1.154  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.582   0.352  -0.083  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.593   1.592  -0.262  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.004  -0.501  -1.117  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.480  -0.037  -2.400  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.696   0.828  -2.112  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.723   0.096  -1.369  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.567  -1.119  -1.133  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.888   0.753  -0.913  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.938   0.062  -0.159  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.586  -1.036  -0.946  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.430  -0.413  -2.390  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.872   0.500  -2.054  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.368   1.221  -2.985  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.627   0.562  -0.798  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.350  -0.455   0.201  1.00  0.00           C  
HETATM   53  C25 UNL     1      11.957  -0.272   1.416  1.00  0.00           C  
HETATM   54  C26 UNL     1      11.698   0.976   2.082  1.00  0.00           C  
HETATM   55  O18 UNL     1      11.806   2.127   1.625  1.00  0.00           O  
HETATM   56  O19 UNL     1      11.259   0.951   3.441  1.00  0.00           O  
HETATM   57  H1  UNL     1       2.877   2.214   1.863  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.255   2.261   0.974  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.295   2.119   2.784  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.667   0.667   3.870  1.00  0.00           H  
HETATM   61  H5  UNL     1       0.918  -0.884   3.231  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.731  -0.672   3.450  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.216   0.302   1.530  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.550  -1.212   0.999  1.00  0.00           H  
HETATM   65  H9  UNL     1      -0.060   0.756  -3.023  1.00  0.00           H  
HETATM   66  H10 UNL     1      -3.101  -2.219  -0.115  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.811   2.055   0.716  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.558   1.740  -1.000  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.793   2.628  -0.529  1.00  0.00           H  
HETATM   70  H14 UNL     1      -7.273  -0.776   1.169  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.422   1.749   2.186  1.00  0.00           H  
HETATM   72  H16 UNL     1     -13.892  -2.113   3.036  1.00  0.00           H  
HETATM   73  H17 UNL     1     -14.046  -0.549   2.190  1.00  0.00           H  
HETATM   74  H18 UNL     1     -10.959  -4.158  -0.135  1.00  0.00           H  
HETATM   75  H19 UNL     1      -8.830  -0.510  -1.310  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.542  -2.091  -1.862  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.186   0.193  -1.985  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.807  -0.941  -3.943  1.00  0.00           H  
HETATM   79  H23 UNL     1      -9.022   1.297  -5.199  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.942   0.037   1.980  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.419  -1.944   1.804  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.968  -1.550  -0.945  1.00  0.00           H  
HETATM   83  H27 UNL     1       3.717   0.620  -2.861  1.00  0.00           H  
HETATM   84  H28 UNL     1       4.758  -0.871  -3.056  1.00  0.00           H  
HETATM   85  H29 UNL     1       5.421   1.775  -1.632  1.00  0.00           H  
HETATM   86  H30 UNL     1       6.154   1.135  -3.103  1.00  0.00           H  
HETATM   87  H31 UNL     1       7.996   1.789  -1.129  1.00  0.00           H  
HETATM   88  H32 UNL     1       8.552  -0.345   0.780  1.00  0.00           H  
HETATM   89  H33 UNL     1       9.714   0.840   0.087  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.734  -1.731  -1.275  1.00  0.00           H  
HETATM   91  H35 UNL     1      10.210  -1.671  -0.316  1.00  0.00           H  
HETATM   92  H36 UNL     1      13.738   0.530  -1.079  1.00  0.00           H  
HETATM   93  H37 UNL     1      12.475   1.586  -0.359  1.00  0.00           H  
HETATM   94  H38 UNL     1      12.526  -1.502  -0.155  1.00  0.00           H  
HETATM   95  H39 UNL     1      11.798  -1.213   2.014  1.00  0.00           H  
HETATM   96  H40 UNL     1      10.309   0.680   3.676  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   92   93
CONECT   52   53   53   94
CONECT   53   54   95
CONECT   54   55   55   56
CONECT   56   96
END

HMDB0301422
     RDKit          3D
(2E)-Glutaconylcarnitin-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    1.8391    1.8459    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.3410    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.1854    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.1013    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.4104   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1508   -1.0727 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9290   -1.6383   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.0378   -2.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.7000   -0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.0509    0.5012 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9017    0.6075    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -1.6730    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.0998    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.3824   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.5224   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637    1.1955    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983   -0.0479    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2457   -0.1565    1.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8412    0.8007    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0793    0.3989    2.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2858   -0.8103    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -1.7294    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5226   -1.4279    2.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2096   -2.9219    1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0760   -3.2220    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738   -2.3235    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213   -1.1467    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300   -0.4414   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280   -1.6904   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800    0.6742   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7831    1.3081   -2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    1.1390   -4.0166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7329    1.7096   -4.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -0.5391   -4.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1554    1.7325   -5.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1896    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -1.5907    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.3519   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.5925   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5009   -1.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.0372   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    0.8278   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.0955   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -1.1186   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    0.7525   -0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    0.0624   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860   -1.0362   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303   -0.4130   -2.3896 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719    0.4997   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681    1.2208   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267    0.5620   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3502   -0.4554    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -0.2717    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983    0.9757    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    2.1275    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    0.9513    3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.2143    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.2611    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    2.1186    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.6671    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.8843    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.6721    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.3016    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.2117    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7556   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -2.2189   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    2.0547    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    1.7395   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    2.6281   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2730   -0.7760    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    1.7488    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8916   -2.1126    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0459   -0.5489    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9588   -4.1581   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296   -0.5095   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.0909   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    0.1927   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -0.9410   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0218    1.2974   -5.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.0372    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.9436    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.5495   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6200   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.8712   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.7747   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.1348   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    1.7885   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.3449    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    0.8400    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -1.7313   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098   -1.6705   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    0.5303   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4747    1.5859   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5258   -1.5024   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975   -1.2130    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    0.6798    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 56 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-oxopent-2-enoate	Generator
5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-oxopent-2-enoate	Generator
5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-oxopent-2-enoic acid	Generator

Chemical Formula

C₂₆H₄₀N₇O₁₉P₃S

Average Molecular Weight

879.62

Monoisotopic Molecular Weight

879.131254264

IUPAC Name

5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopent-2-enoic acid

Traditional Name

5-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopent-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=CC(O)=O

InChI Identifier

InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3-4,12-14,19-21,25,38-39H,5-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)

InChI Key

KNICHLAGTAALCC-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.36	ALOGPS
logP	-5.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	78.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	258.196	32859911
AllCCS	[M+H-H2O]+	258.722	32859911
AllCCS	[M+Na]+	257.491	32859911
AllCCS	[M+NH4]+	257.656	32859911
AllCCS	[M-H]-	257.626	32859911
AllCCS	[M+Na-2H]-	261.849	32859911
AllCCS	[M+HCOO]-	266.525	32859911
DeepCCS	[M+H]+	254.428	30932474
DeepCCS	[M-H]-	252.425	30932474
DeepCCS	[M-2H]-	285.665	30932474
DeepCCS	[M+Na]+	260.341	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 10V, Positive-QTOF	splash10-01qi-0300000190-f80894ebfeb895fe6e33	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 20V, Positive-QTOF	splash10-000i-0901000050-aee5b3962dba9a4866a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 40V, Positive-QTOF	splash10-00di-0119000000-eaecb795074202d7daff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 10V, Negative-QTOF	splash10-01t9-0000000090-d031e8107954e3ee7310	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 20V, Negative-QTOF	splash10-02bg-8600002980-da59b47f62b3ce77a199	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Glutaconylcarnitin-CoA 40V, Negative-QTOF	splash10-003r-7202212920-c50de2bad610ad900ace	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (2E)-Glutaconylcarnitin-CoA (HMDB0301422)

MOL for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

3D MOL for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

3D SDF for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

3D-SDF for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

PDB for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

3D PDB for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

SMILES for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

INCHI for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

Structure for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

3D Structure for HMDB0301422 ((2E)-Glutaconylcarnitin-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra