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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:59:47 UTC

Update Date

2021-09-24 09:59:47 UTC

HMDB ID

HMDB0304466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pimeloyl-CoA

Description

Pimeloyl-coa, also known as pimeloyl-coenzyme a or 6-carboxyhexanoyl-coa, is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, pimeloyl-coa is considered to be a fatty ester lipid molecule. Pimeloyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Pimeloyl-coa can be synthesized from pimelic acid and coenzyme A. Pimeloyl-coa is also a parent compound for other transformation products, including but not limited to, 3-hydroxypimeloyl-CoA, 3-oxopimeloyl-CoA, and 2,3-didehydropimeloyl-CoA. Pimeloyl-coa can be found in a number of food items such as german camomile, rose hip, chinese chestnut, and star anise, which makes pimeloyl-coa a potential biomarker for the consumption of these food products. Pimeloyl-coa may be a unique S.cerevisiae (yeast) metabolite.

Structure

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


  Mrv1652309131705052D          

 58 60  0  0  1  0            999 V2000
   29.1346   -1.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4660   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8816   -2.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7997   -1.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.0566   -2.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3680   -3.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3985   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1423   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6850   -6.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697   -5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2562   -6.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7094   -4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9677   -5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7074   -3.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2786   -3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4191   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2894   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7036   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1144   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9901   -2.5379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2746   -2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1325   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7825   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4325   -2.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9555   -1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9594   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6055   -1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6094   -2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9575   -2.1183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6075   -2.1143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0145   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5732   -3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7501   -4.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4001   -4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5751   -4.0583    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.5771   -4.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186   -1.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5331   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2524   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2465   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5351   -2.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0731   -0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9620   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2505   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9640   -2.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6754   -1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8558   -5.8311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.2848   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9993   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7137   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4282   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1427   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5703   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5703   -7.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8572   -7.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8572   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5716   -5.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 54  1  0  0  0  0
 54 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 57  1  0  0  0  0
 54 55  2  0  0  0  0
 57 56  2  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0304466
     RDKit          3D
pimeloyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   -1.2623   -1.4222   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.3780   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.6222   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.1968   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.9741   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    2.3371   -0.2469 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6430    3.0386    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    3.4054   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.9526    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.9794   -0.1483 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2321    1.4958   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    3.5921   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.0345    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    1.3651    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.4789    0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2319    0.8118    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504   -0.3591    0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1029   -0.2231   -0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916   -1.1611   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6910   -0.7024   -2.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8865    0.5528   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8774    1.4615   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8992    1.1635   -2.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8250    2.6554   -1.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8582    2.9536   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8845    2.0855   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9020    0.8607   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -1.2719   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2460   -2.6120   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250   -0.9616    0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9168   -1.7872    1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -2.8785    1.9007 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1339   -4.2204    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -2.4647    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186   -3.1771    3.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.4587   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742   -0.4334   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.6683    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.5171    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.8807    0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.0453    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.0849    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -0.3633    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2923    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.4115    1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    0.1305    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826   -1.2747    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   -1.5082   -0.7093 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   -0.4556   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    0.2375    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   -0.4605   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759    0.3794   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747   -0.1594    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3901    0.6820    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5764    0.7486    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6253    1.5908    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254    1.7936    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940    2.1545    2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.3556   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -1.9673   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.8284   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.4542   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -2.9257   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.4153    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.2906   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.1725    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    2.9174   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    3.7044   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150    1.2592   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    2.4337    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259    0.7481    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1732   -0.8367    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1562   -2.1415   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7467    0.5022   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8424    1.6030   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8289    3.9181    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.9330   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466   -3.0380   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -1.1944    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -1.8743    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -2.4507    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4065   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.1153   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.1750    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.7872    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.0615    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -0.1467    3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.9620    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.1802    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    0.3120   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.8161    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -1.4052    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -2.0651    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -1.5258   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -0.0641   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4369    1.4466   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261    0.4719   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4666   -0.2676    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -1.1961    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0190    1.6978    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7178    0.1541    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163    1.2634   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184   -0.2481    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    1.7521    2.8363 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
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 55102  1  0
 55103  1  0
 58104  1  0
M  END


  Mrv1652309131705052D          

 58 60  0  0  1  0            999 V2000
   29.1346   -1.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4660   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8816   -2.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7997   -1.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.0566   -2.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3680   -3.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3985   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1423   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6850   -6.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697   -5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2562   -6.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7094   -4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9677   -5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7074   -3.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4191   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2894   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7036   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1144   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9901   -2.5379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2746   -2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1325   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7825   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4325   -2.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9555   -1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9594   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6055   -1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6094   -2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9575   -2.1183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6075   -2.1143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0145   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5732   -3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7501   -4.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4001   -4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5751   -4.0583    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.5771   -4.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186   -1.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5331   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2524   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2465   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5351   -2.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0731   -0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9620   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2505   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9640   -2.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6754   -1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8558   -5.8311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.2848   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9993   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7137   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4282   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1427   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5703   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5703   -7.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8572   -7.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8572   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5716   -5.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 54  1  0  0  0  0
 54 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 57  1  0  0  0  0
 54 55  2  0  0  0  0
 57 56  2  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304466

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
LYCRXMTYUZDUGA-UYRKPTJQSA-N

> <FORMULA>
C28H46N7O19P3S

> <MOLECULAR_WEIGHT>
909.687

> <EXACT_MASS>
909.178202551

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0483779968182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-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]-7-oxoheptanoic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-4.723177583640181

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8983140778838035

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8208143790047551

> <JCHEM_PKA_STRONGEST_BASIC>
3.844532486666487

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
196.90430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimeloyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304466
     RDKit          3D
pimeloyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   -1.2623   -1.4222   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.3780   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.6222   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.1968   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.9741   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    2.3371   -0.2469 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6430    3.0386    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    3.4054   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.9526    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.9794   -0.1483 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2321    1.4958   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    3.5921   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.0345    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    1.3651    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.4789    0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2319    0.8118    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504   -0.3591    0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1029   -0.2231   -0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916   -1.1611   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6910   -0.7024   -2.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8865    0.5528   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8774    1.4615   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8992    1.1635   -2.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8250    2.6554   -1.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8582    2.9536   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8845    2.0855   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9020    0.8607   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -1.2719   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2460   -2.6120   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250   -0.9616    0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9168   -1.7872    1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -2.8785    1.9007 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1339   -4.2204    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -2.4647    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186   -3.1771    3.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.4587   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742   -0.4334   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.6683    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.5171    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.8807    0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.0453    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.0849    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -0.3633    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2923    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.4115    1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    0.1305    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826   -1.2747    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   -1.5082   -0.7093 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   -0.4556   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    0.2375    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   -0.4605   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759    0.3794   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747   -0.1594    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3901    0.6820    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5764    0.7486    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6253    1.5908    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254    1.7936    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940    2.1545    2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.3556   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -1.9673   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.8284   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.4542   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -2.9257   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.4153    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.2906   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5586    3.7044   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1732   -0.8367    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1562   -2.1415   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7467    0.5022   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8424    1.6030   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8289    3.9181    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.9330   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466   -3.0380   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -1.1944    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -1.8743    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -2.4507    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4065   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9615   -0.7872    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.0615    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -0.1467    3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.9620    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.1802    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    0.3120   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.8161    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -1.4052    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -2.0651    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -1.5258   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -0.0641   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4369    1.4466   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261    0.4719   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4666   -0.2676    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -1.1961    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3163    1.2634   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184   -0.2481    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    1.7521    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 13-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-17         0                                  
HETATM    1  C   UNK     0      54.385  -3.318   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      53.137  -2.416   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      53.912  -4.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.893  -3.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.372  -4.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      54.820  -6.027   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      41.811 -10.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.199 -11.658   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      40.479 -11.664   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      39.143 -10.898   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      37.812 -11.671   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      40.524  -8.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.140  -9.358   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      40.520  -7.044   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      37.853  -7.051   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      39.185  -6.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.849  -4.731   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.740  -2.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.513  -3.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.280  -2.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.182  -4.737   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      37.846  -3.971   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.181  -3.958   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      46.261  -3.950   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      49.341  -3.943   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      44.717  -2.414   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      44.724  -5.494   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      47.797  -2.407   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      47.804  -5.487   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      44.721  -3.954   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      47.801  -3.947   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      50.427  -2.852   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      51.470  -6.035   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      49.934  -7.579   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      53.014  -7.572   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      51.474  -7.575   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      51.477  -9.115   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      55.848  -2.839   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      56.995  -3.866   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.471  -1.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.327  -3.093   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      56.999  -5.406   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      58.003  -1.587   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      59.662  -3.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      58.334  -6.173   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      59.666  -5.400   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      60.994  -3.087   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      44.531 -10.885   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      47.198 -10.885   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.532 -11.655   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.866 -10.885   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.199 -11.655   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.533 -10.885   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.865 -11.655   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      45.865 -13.195   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      53.867 -13.195   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      53.867 -11.655   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      55.200 -10.885   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   54                                                       
CONECT   49   54   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   57                                                       
CONECT   54   48   49   55                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   53   56   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0304466
HETATM    1  C1  UNL     1      -1.262  -1.422  -2.543  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.852  -1.378  -1.074  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.460  -2.622  -0.441  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.458  -0.197  -0.391  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.048   0.974  -0.996  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.725   2.337  -0.247  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.643   3.039   0.537  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.212   3.405  -1.486  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.052   1.953   0.702  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.490   1.979  -0.148  1.00  0.00           P  
HETATM   11  O5  UNL     1      -4.232   1.496  -1.557  1.00  0.00           O  
HETATM   12  O6  UNL     1      -5.040   3.592  -0.303  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.685   1.034   0.575  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.954   1.365   0.125  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.965   0.479   0.823  1.00  0.00           C  
HETATM   16  O8  UNL     1      -9.232   0.812   0.370  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.950  -0.359   0.234  1.00  0.00           C  
HETATM   18  N1  UNL     1     -11.103  -0.223  -0.598  1.00  0.00           N  
HETATM   19  C8  UNL     1     -11.592  -1.161  -1.430  1.00  0.00           C  
HETATM   20  N2  UNL     1     -12.691  -0.702  -2.066  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.886   0.553  -1.613  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.877   1.461  -1.947  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.899   1.163  -2.888  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.825   2.655  -1.332  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.858   2.954  -0.435  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.885   2.085  -0.095  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.902   0.861  -0.699  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.895  -1.272  -0.406  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.246  -2.612  -0.304  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.725  -0.962   0.545  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.917  -1.787   1.643  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.692  -2.879   1.901  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.134  -4.220   1.305  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.255  -2.465   1.109  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.419  -3.177   3.558  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.637  -1.459  -1.008  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.274  -0.433  -1.661  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.148  -1.668   0.370  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.657  -2.517   1.142  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.229  -0.881   0.825  1.00  0.00           N  
HETATM   41  C17 UNL     1       2.774  -1.045   2.182  1.00  0.00           C  
HETATM   42  C18 UNL     1       3.918  -0.085   2.374  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.004  -0.363   1.380  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.839  -1.292   0.565  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.190   0.411   1.369  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.228   0.130   0.409  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.783  -1.275   0.539  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.070  -1.508  -0.709  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.506  -0.456  -0.382  1.00  0.00           C  
HETATM   50  O17 UNL     1      10.419   0.237   0.612  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.673  -0.461  -1.268  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.776   0.379  -0.714  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.275  -0.159   0.596  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.390   0.682   1.183  1.00  0.00           C  
HETATM   55  C27 UNL     1      15.576   0.749   0.264  1.00  0.00           C  
HETATM   56  C28 UNL     1      16.625   1.591   0.933  1.00  0.00           C  
HETATM   57  O18 UNL     1      17.725   1.794   0.371  1.00  0.00           O  
HETATM   58  O19 UNL     1      16.394   2.154   2.176  1.00  0.00           O  
HETATM   59  H1  UNL     1      -1.308  -0.356  -2.900  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.483  -1.967  -3.089  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.282  -1.828  -2.683  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.742  -3.454  -0.557  1.00  0.00           H  
HETATM   63  H5  UNL     1      -2.407  -2.926  -0.917  1.00  0.00           H  
HETATM   64  H6  UNL     1      -1.680  -2.415   0.626  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.567  -0.291  -0.305  1.00  0.00           H  
HETATM   66  H8  UNL     1      -1.070  -0.172   0.663  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.466   2.917  -2.310  1.00  0.00           H  
HETATM   68  H10 UNL     1      -5.559   3.704  -1.139  1.00  0.00           H  
HETATM   69  H11 UNL     1      -7.015   1.259  -0.988  1.00  0.00           H  
HETATM   70  H12 UNL     1      -7.123   2.434   0.340  1.00  0.00           H  
HETATM   71  H13 UNL     1      -7.926   0.748   1.895  1.00  0.00           H  
HETATM   72  H14 UNL     1     -10.173  -0.837   1.225  1.00  0.00           H  
HETATM   73  H15 UNL     1     -11.156  -2.141  -1.563  1.00  0.00           H  
HETATM   74  H16 UNL     1     -14.747   0.502  -3.677  1.00  0.00           H  
HETATM   75  H17 UNL     1     -15.842   1.603  -2.813  1.00  0.00           H  
HETATM   76  H18 UNL     1     -12.829   3.918   0.052  1.00  0.00           H  
HETATM   77  H19 UNL     1      -8.676  -0.933  -1.421  1.00  0.00           H  
HETATM   78  H20 UNL     1      -8.947  -3.038  -1.166  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.768  -1.194   0.057  1.00  0.00           H  
HETATM   80  H22 UNL     1      -4.736  -1.874   1.712  1.00  0.00           H  
HETATM   81  H23 UNL     1      -6.780  -2.451   4.115  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.918  -2.407  -1.559  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.727   0.115  -2.243  1.00  0.00           H  
HETATM   84  H26 UNL     1       2.638  -0.175   0.180  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.961  -0.787   2.884  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.168  -2.062   2.348  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.338  -0.147   3.376  1.00  0.00           H  
HETATM   88  H30 UNL     1       3.558   0.962   2.218  1.00  0.00           H  
HETATM   89  H31 UNL     1       6.294   1.180   2.062  1.00  0.00           H  
HETATM   90  H32 UNL     1       6.842   0.312  -0.601  1.00  0.00           H  
HETATM   91  H33 UNL     1       8.096   0.816   0.583  1.00  0.00           H  
HETATM   92  H34 UNL     1       8.212  -1.405   1.562  1.00  0.00           H  
HETATM   93  H35 UNL     1       7.026  -2.065   0.408  1.00  0.00           H  
HETATM   94  H36 UNL     1      12.019  -1.526  -1.386  1.00  0.00           H  
HETATM   95  H37 UNL     1      11.410  -0.064  -2.289  1.00  0.00           H  
HETATM   96  H38 UNL     1      12.437   1.447  -0.579  1.00  0.00           H  
HETATM   97  H39 UNL     1      13.626   0.472  -1.443  1.00  0.00           H  
HETATM   98  H40 UNL     1      12.467  -0.268   1.315  1.00  0.00           H  
HETATM   99  H41 UNL     1      13.665  -1.196   0.368  1.00  0.00           H  
HETATM  100  H42 UNL     1      14.019   1.698   1.361  1.00  0.00           H  
HETATM  101  H43 UNL     1      14.718   0.154   2.112  1.00  0.00           H  
HETATM  102  H44 UNL     1      15.316   1.263  -0.704  1.00  0.00           H  
HETATM  103  H45 UNL     1      16.018  -0.248   0.066  1.00  0.00           H  
HETATM  104  H46 UNL     1      15.758   1.752   2.836  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   39   40
CONECT   40   41   84
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   44   45
CONECT   45   46   89
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   94   95
CONECT   52   53   96   97
CONECT   53   54   98   99
CONECT   54   55  100  101
CONECT   55   56  102  103
CONECT   56   57   57   58
CONECT   58  104
END

HMDB0304466
     RDKit          3D
pimeloyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   -1.2623   -1.4222   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.3780   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.6222   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.1968   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.9741   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    2.3371   -0.2469 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6430    3.0386    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    3.4054   -1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.9526    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.9794   -0.1483 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2321    1.4958   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    3.5921   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.0345    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    1.3651    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    0.4789    0.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2319    0.8118    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504   -0.3591    0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1029   -0.2231   -0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5916   -1.1611   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6910   -0.7024   -2.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8865    0.5528   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8774    1.4615   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8992    1.1635   -2.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8250    2.6554   -1.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8582    2.9536   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8845    2.0855   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9020    0.8607   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -1.2719   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2460   -2.6120   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250   -0.9616    0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9168   -1.7872    1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -2.8785    1.9007 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1339   -4.2204    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -2.4647    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186   -3.1771    3.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.4587   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742   -0.4334   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.6683    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.5171    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.8807    0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.0453    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.0849    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -0.3633    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2923    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.4115    1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    0.1305    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826   -1.2747    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   -1.5082   -0.7093 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   -0.4556   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    0.2375    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   -0.4605   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759    0.3794   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747   -0.1594    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3901    0.6820    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5764    0.7486    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6253    1.5908    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254    1.7936    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940    2.1545    2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.3556   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -1.9673   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.8284   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.4542   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -2.9257   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.4153    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.2906   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.1725    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    2.9174   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    3.7044   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150    1.2592   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    2.4337    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259    0.7481    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1732   -0.8367    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1562   -2.1415   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7467    0.5022   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8424    1.6030   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8289    3.9181    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.9330   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466   -3.0380   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -1.1944    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -1.8743    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -2.4507    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4065   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.1153   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.1750    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.7872    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.0615    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -0.1467    3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.9620    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.1802    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    0.3120   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.8161    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -1.4052    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -2.0651    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -1.5258   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -0.0641   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4369    1.4466   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261    0.4719   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4666   -0.2676    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -1.1961    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0190    1.6978    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7178    0.1541    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163    1.2634   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184   -0.2481    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    1.7521    2.8363 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  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
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  3 64  1  0
  4 65  1  0
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  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  1
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  6
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 34 80  1  0
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 37 83  1  0
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 51 94  1  0
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 53 98  1  0
 53 99  1  0
 54100  1  0
 54101  1  0
 55102  1  0
 55103  1  0
 58104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Carboxyhexanoyl-CoA	ChEBI
coenzyme A, S-(Hydrogen heptanedioate)	ChEBI
Pimeloyl-coenzyme A	ChEBI
Pimelyl-CoA	ChEBI
coenzyme A, S-(Hydrogen heptanedioic acid)	Generator

Chemical Formula

C₂₈H₄₆N₇O₁₉P₃S

Average Molecular Weight

909.687

Monoisotopic Molecular Weight

909.178202551

IUPAC Name

7-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-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]-7-oxoheptanoic acid

Traditional Name

pimeloyl-coa

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O

InChI Identifier

InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1

InChI Key

LYCRXMTYUZDUGA-UYRKPTJQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Substituted pyrrole
Pyrrole
Pyrroline
Heteroaromatic compound
Ketimine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a precorrin (CPD-9038 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

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	-0.17	ALOGPS
logP	-4.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.84	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	26	ChemAxon
Refractivity	196.9 m³·mol⁻¹	ChemAxon
Polarizability	84.05 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]+	264.013	32859911
AllCCS	[M+H-H2O]+	264.632	32859911
AllCCS	[M+Na]+	263.199	32859911
AllCCS	[M+NH4]+	263.388	32859911
AllCCS	[M-H]-	266.664	32859911
AllCCS	[M+Na-2H]-	271.317	32859911
AllCCS	[M+HCOO]-	276.45	32859911
DeepCCS	[M+H]+	250.276	30932474
DeepCCS	[M-H]-	248.552	30932474
DeepCCS	[M-2H]-	282.586	30932474
DeepCCS	[M+Na]+	256.606	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 - pimeloyl-CoA 10V, Positive-QTOF	splash10-000i-1891000230-e3fae5fffdcfd5538ad3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 20V, Positive-QTOF	splash10-000i-0981100000-79400ca7e8cc00c04e99	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 40V, Positive-QTOF	splash10-000i-1940000000-e5ceb4374a4555985c44	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 10V, Negative-QTOF	splash10-0563-3911031332-dfaf4974a787e44bebbc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 20V, Negative-QTOF	splash10-001i-2901110010-8c58d040892c0f99ebed	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 40V, Negative-QTOF	splash10-056r-7900100000-037144867d090eb39a6e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 10V, Positive-QTOF	splash10-03dr-0400000049-34366a1fc04ac90c78da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 20V, Positive-QTOF	splash10-000i-0900200040-a80c8770d7ea160df55a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 40V, Positive-QTOF	splash10-0udi-0102900000-380a4d19f2672884b3f7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 10V, Negative-QTOF	splash10-0a4l-0000000069-75a12c223d01687d016e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 20V, Negative-QTOF	splash10-0596-3600000493-e7a77fdfbc5ff95f27a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pimeloyl-CoA 40V, Negative-QTOF	splash10-03fr-7012310290-8873b8d9840d630a0d0f	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

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

15504

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

Not Available

Showing metabocard for pimeloyl-CoA (HMDB0304466)

MOL for HMDB0304466 (pimeloyl-CoA)

3D MOL for HMDB0304466 (pimeloyl-CoA)

3D SDF for HMDB0304466 (pimeloyl-CoA)

3D-SDF for HMDB0304466 (pimeloyl-CoA)

PDB for HMDB0304466 (pimeloyl-CoA)

3D PDB for HMDB0304466 (pimeloyl-CoA)

SMILES for HMDB0304466 (pimeloyl-CoA)

INCHI for HMDB0304466 (pimeloyl-CoA)

Structure for HMDB0304466 (pimeloyl-CoA)

3D Structure for HMDB0304466 (pimeloyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra