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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:42 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012129

Secondary Accession Numbers

HMDB12129

Metabolite Identification

Common Name

(R)-Benzylsuccinyl-CoA

Description

(R)-Benzylsuccinyl-CoA is an aromatic compounds that is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. (R)-Benzylsuccinyl-CoA is generated from (R)-2-Benzylsuccinate via the enzyme benzylsuccinate CoA-transferase BbsE subunit (EC 2.8.3.15). It is then converted to E-Phenylitaconyl-CoA via the enzyme (R)-benzylsuccinyl-CoA dehydro genase (EC 1.3.99.21).

Structure

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


  Mrv0541 02241203462D          

 62 65  0  0  1  0            999 V2000
    6.7265  -15.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319  -14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383  -15.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491  -14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555  -15.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780  -14.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006  -12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609  -14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834  -13.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6060  -11.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716  -12.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232  -11.5706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943  -11.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770  -11.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545  -13.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5574  -11.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1238  -12.5729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7866  -11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866  -10.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8812  -13.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0533  -13.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5574  -10.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0285  -10.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4530  -12.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8249  -12.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015   -9.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0872  -11.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5823  -13.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4734  -10.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0970  -12.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4734  -11.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3522  -13.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1015   -9.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8686  -14.3714    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1549  -13.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8686  -15.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4689  -13.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407  -11.9877    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3128  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -11.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5991  -11.9877    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5991  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1994  -11.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623  -11.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6033  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170  -11.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4580  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1717  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8161  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450  -10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760  -10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9  7  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 17 16  1  1  0  0  0
 18 16  1  0  0  0  0
 23 16  1  0  0  0  0
 20 17  1  0  0  0  0
 24 17  1  0  0  0  0
 19 18  2  0  0  0  0
 27 18  1  0  0  0  0
 26 19  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 33  1  6  0  0  0
 21 28  1  6  0  0  0
 25 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 25 30  1  1  0  0  0
 34 26  1  0  0  0  0
 29 26  2  0  0  0  0
 31 27  2  0  0  0  0
 35 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 39 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 57 44  1  0  0  0  0
 48 47  1  0  0  0  0
 12 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 62 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 61 54  2  0  0  0  0
 56 55  1  0  0  0  0
 60 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
M  END

HMDB0012129
     RDKit          3D
(R)-Benzylsuccinyl-CoA
108111  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.5128   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.4663    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.2787   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.8421    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.2957   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.7479   -0.3889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8093    3.3958    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    3.8111   -1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.5193   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.8289   -1.5667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0045    2.3538   -2.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.1491   -1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    2.2467   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    2.1697   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    2.5508   -0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0115    1.6722   -1.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330    1.1594   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5414   -0.1332   -1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6159   -0.5533   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0406   -1.8345   -2.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2386   -2.2309   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6669   -3.4343   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9985   -4.5520   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7631   -3.5148    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4632   -2.4892    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504   -1.3353    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232   -1.1565   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169    1.1575    0.7021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9973    1.2851    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9906    2.4194    0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8717    3.4386    1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5159    4.1890    2.6059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4661    3.4239    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905    5.8148    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9313    4.1574    3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.0090    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.1294    2.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.3469    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.3506    1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.6122    0.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.9594    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -4.1459    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -3.4990   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.6664   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -3.8181   -1.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -3.2123   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -1.7945   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -0.5484   -2.3886 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -0.3102   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.4724   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -0.9794    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -0.1344    0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1378    1.2026    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669    2.0657    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    2.8931   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    3.6930   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    3.6419    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920    2.8138    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.0283    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -0.8872    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.2994    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973   -1.1023    2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.1148   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.7273    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.4148   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.5112   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.1882   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.1343   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.5994    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.8381    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    4.2244   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.2520   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    2.7691    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    1.0938   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053    3.5973   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9577    1.9019   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    0.0595   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5816   -5.4676   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6423   -4.5205   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366   -2.5423    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2200    0.2913    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7140    1.5459    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942    2.2844    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    5.9563    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7351    3.9617    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.2992    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.0409    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.8525    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -4.5707    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -4.4029    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -5.2437    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -3.7477    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -4.5472   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -3.8074   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -3.3809   -3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089   -1.6555   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3784    1.7620    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    2.9122   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1616    4.3550   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    4.2554    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58106  1  0
 59107  1  0
 62108  1  0
M  END


  Mrv0541 02241203462D          

 62 65  0  0  1  0            999 V2000
    6.7265  -15.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4491  -14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1716  -12.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232  -11.5706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 23 16  1  0  0  0  0
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 27 18  1  0  0  0  0
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 34 26  1  0  0  0  0
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 31 27  2  0  0  0  0
 35 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 39 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
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 57 44  1  0  0  0  0
 48 47  1  0  0  0  0
 12 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 62 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 61 54  2  0  0  0  0
 56 55  1  0  0  0  0
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 57 56  1  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012129

> <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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
NDCMKVRQVICKLW-DULMRFQQSA-N

> <FORMULA>
C32H46N7O19P3S

> <MOLECULAR_WEIGHT>
957.729

> <EXACT_MASS>
957.178202551

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
85.56916246563924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[2-(3-{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}-2-benzyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-5.031219082211175

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8314185092763866

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250343264159121

> <JCHEM_PKA_STRONGEST_BASIC>
5.000996192817515

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
212.3718000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-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)-2-benzyl-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012129
     RDKit          3D
(R)-Benzylsuccinyl-CoA
108111  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.5128   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.4663    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.2787   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.8421    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.2957   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.7479   -0.3889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8093    3.3958    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    3.8111   -1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.5193   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.8289   -1.5667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0045    2.3538   -2.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.1491   -1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    2.2467   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    2.1697   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    2.5508   -0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0115    1.6722   -1.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330    1.1594   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5414   -0.1332   -1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6159   -0.5533   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0406   -1.8345   -2.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2386   -2.2309   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6669   -3.4343   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9985   -4.5520   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7631   -3.5148    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4632   -2.4892    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504   -1.3353    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232   -1.1565   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169    1.1575    0.7021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9973    1.2851    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9906    2.4194    0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8717    3.4386    1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5159    4.1890    2.6059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4661    3.4239    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905    5.8148    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9313    4.1574    3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.0090    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.1294    2.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.3469    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.3506    1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.6122    0.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.9594    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -4.1459    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8115   -4.4029    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6684   -3.7477    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -4.5472   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      12.556 -28.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.566 -26.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.885 -29.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.905 -26.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.224 -28.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.572 -26.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.921 -23.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.234 -26.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.582 -24.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.931 -22.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.254 -23.882   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      19.270 -21.598   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      16.603 -21.581   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.264 -22.342   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.915 -24.643   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      45.840 -21.331   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      45.031 -23.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.402 -20.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.402 -19.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.578 -24.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.033 -24.855   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      45.840 -18.933   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      46.720 -20.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      43.779 -22.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.606 -23.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.123 -18.640   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      43.096 -21.624   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      42.154 -26.054   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      41.950 -19.359   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      41.248 -22.990   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.950 -20.851   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.608 -21.604   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      45.457 -26.107   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      43.123 -17.121   0.000  0.00  0.00           N+0
HETATM   35  P   UNK     0      40.821 -26.827   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      39.489 -26.054   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      40.821 -28.372   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      40.075 -25.494   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      39.276 -22.377   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      37.917 -21.604   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      39.276 -23.922   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      38.530 -21.045   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      36.585 -22.377   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      35.253 -21.604   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      36.585 -23.922   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      35.839 -21.045   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.598 -22.377   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.957 -21.604   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      23.263 -22.377   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      24.595 -21.604   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.927 -22.377   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.259 -21.604   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      28.592 -22.377   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      29.951 -21.604   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.283 -22.377   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.588 -21.604   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.921 -22.377   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.257 -20.403   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.902 -20.452   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      31.283 -23.922   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      29.951 -20.086   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      24.595 -20.086   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9    8                                                       
CONECT    7   10    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    6    7   11                                                  
CONECT   10    7   12   13                                                  
CONECT   11    9   14   15                                                  
CONECT   12   10   47                                                       
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   17   18   23                                                  
CONECT   17   16   20   24                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   26   22                                                  
CONECT   20   17   21   33                                                  
CONECT   21   20   28   25                                                  
CONECT   22   19   23                                                       
CONECT   23   16   22                                                       
CONECT   24   17   25                                                       
CONECT   25   21   24   30                                                  
CONECT   26   19   34   29                                                  
CONECT   27   18   31                                                       
CONECT   28   21   35                                                       
CONECT   29   26   31                                                       
CONECT   30   25   32                                                       
CONECT   31   27   29                                                       
CONECT   32   30   39                                                       
CONECT   33   20                                                            
CONECT   34   26                                                            
CONECT   35   28   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   32   40   41   42                                             
CONECT   40   39   43                                                       
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43   57                                                       
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   48   12                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   62                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58   59                                             
CONECT   57   44   56                                                       
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   50                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

COMPND    HMDB0012129
HETATM    1  C1  UNL     1      -0.230  -1.513  -0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.745  -0.466   0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.837  -0.279  -0.612  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.019   0.842   0.601  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.522   1.296  -0.590  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.345   2.748  -0.389  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.809   3.396   0.888  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.045   3.811  -1.646  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.011   2.519  -0.184  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.692   1.829  -1.567  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.005   2.354  -2.825  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.477   0.149  -1.482  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.314   2.247  -1.690  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.932   2.170  -0.462  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.405   2.551  -0.541  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.012   1.672  -1.412  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.133   1.159  -0.781  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.541  -0.133  -1.232  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.616  -0.553  -2.494  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.041  -1.835  -2.553  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.239  -2.231  -1.297  1.00  0.00           C  
HETATM   22  C10 UNL     1     -10.667  -3.434  -0.775  1.00  0.00           C  
HETATM   23  N3  UNL     1     -10.998  -4.552  -1.567  1.00  0.00           N  
HETATM   24  N4  UNL     1     -10.763  -3.515   0.564  1.00  0.00           N  
HETATM   25  C11 UNL     1     -10.463  -2.489   1.380  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.050  -1.335   0.842  1.00  0.00           N  
HETATM   27  C12 UNL     1      -9.923  -1.156  -0.464  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.817   1.158   0.702  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.997   1.285   1.432  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.991   2.419   0.817  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.872   3.439   1.153  1.00  0.00           O  
HETATM   32  P3  UNL     1      -8.516   4.189   2.606  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.466   3.424   3.397  1.00  0.00           O  
HETATM   34  O12 UNL     1      -8.091   5.815   2.422  1.00  0.00           O  
HETATM   35  O13 UNL     1      -9.931   4.157   3.554  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.234  -1.009   1.722  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.043  -1.129   2.490  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.765  -2.347   1.494  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.025  -3.351   1.775  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.077  -2.612   0.971  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.506  -3.959   0.776  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.896  -4.146   0.263  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.156  -3.499  -1.036  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.335  -2.666  -1.479  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.321  -3.818  -1.779  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.625  -3.212  -3.013  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.016  -1.794  -3.106  1.00  0.00           C  
HETATM   48  S1  UNL     1       5.993  -0.548  -2.389  1.00  0.00           S  
HETATM   49  C22 UNL     1       6.174  -0.310  -0.647  1.00  0.00           C  
HETATM   50  O17 UNL     1       5.408   0.472  -0.102  1.00  0.00           O  
HETATM   51  C23 UNL     1       7.181  -0.979   0.207  1.00  0.00           C  
HETATM   52  C24 UNL     1       8.462  -0.134   0.288  1.00  0.00           C  
HETATM   53  C25 UNL     1       8.138   1.203   0.876  1.00  0.00           C  
HETATM   54  C26 UNL     1       9.367   2.066   0.962  1.00  0.00           C  
HETATM   55  C27 UNL     1       9.735   2.893  -0.057  1.00  0.00           C  
HETATM   56  C28 UNL     1      10.856   3.693  -0.001  1.00  0.00           C  
HETATM   57  C29 UNL     1      11.637   3.642   1.155  1.00  0.00           C  
HETATM   58  C30 UNL     1      11.292   2.814   2.204  1.00  0.00           C  
HETATM   59  C31 UNL     1      10.146   2.028   2.088  1.00  0.00           C  
HETATM   60  C32 UNL     1       9.362  -0.887   1.215  1.00  0.00           C  
HETATM   61  O18 UNL     1      10.478  -1.299   0.826  1.00  0.00           O  
HETATM   62  O19 UNL     1       8.897  -1.102   2.514  1.00  0.00           O  
HETATM   63  H1  UNL     1      -0.667  -1.115  -1.082  1.00  0.00           H  
HETATM   64  H2  UNL     1      -1.049  -1.727   0.548  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.360  -2.415  -0.432  1.00  0.00           H  
HETATM   66  H4  UNL     1       1.468   0.511  -1.337  1.00  0.00           H  
HETATM   67  H5  UNL     1       2.063  -1.188  -1.189  1.00  0.00           H  
HETATM   68  H6  UNL     1       2.714   0.134  -0.093  1.00  0.00           H  
HETATM   69  H7  UNL     1       0.818   1.599   0.862  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.677   0.838   1.442  1.00  0.00           H  
HETATM   71  H9  UNL     1      -1.858   4.224  -2.012  1.00  0.00           H  
HETATM   72  H10 UNL     1      -3.769  -0.252  -2.348  1.00  0.00           H  
HETATM   73  H11 UNL     1      -5.476   2.769   0.323  1.00  0.00           H  
HETATM   74  H12 UNL     1      -5.911   1.094  -0.151  1.00  0.00           H  
HETATM   75  H13 UNL     1      -7.405   3.597  -0.924  1.00  0.00           H  
HETATM   76  H14 UNL     1      -9.958   1.902  -0.956  1.00  0.00           H  
HETATM   77  H15 UNL     1      -9.366   0.060  -3.348  1.00  0.00           H  
HETATM   78  H16 UNL     1     -10.582  -5.468  -1.323  1.00  0.00           H  
HETATM   79  H17 UNL     1     -11.642  -4.521  -2.390  1.00  0.00           H  
HETATM   80  H18 UNL     1     -10.537  -2.542   2.458  1.00  0.00           H  
HETATM   81  H19 UNL     1      -8.220   0.291   1.003  1.00  0.00           H  
HETATM   82  H20 UNL     1     -10.714   1.546   0.815  1.00  0.00           H  
HETATM   83  H21 UNL     1      -7.194   2.284   1.575  1.00  0.00           H  
HETATM   84  H22 UNL     1      -7.835   5.956   1.490  1.00  0.00           H  
HETATM   85  H23 UNL     1     -10.735   3.962   2.987  1.00  0.00           H  
HETATM   86  H24 UNL     1       1.869  -0.299   2.240  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.320  -2.041   2.445  1.00  0.00           H  
HETATM   88  H26 UNL     1       3.721  -1.853   0.733  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.435  -4.571   1.722  1.00  0.00           H  
HETATM   90  H28 UNL     1       2.811  -4.403   0.003  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.148  -5.244   0.207  1.00  0.00           H  
HETATM   92  H30 UNL     1       5.668  -3.748   0.981  1.00  0.00           H  
HETATM   93  H31 UNL     1       6.984  -4.547  -1.372  1.00  0.00           H  
HETATM   94  H32 UNL     1       7.451  -3.807  -3.519  1.00  0.00           H  
HETATM   95  H33 UNL     1       5.770  -3.381  -3.772  1.00  0.00           H  
HETATM   96  H34 UNL     1       8.109  -1.656  -2.773  1.00  0.00           H  
HETATM   97  H35 UNL     1       7.135  -1.569  -4.229  1.00  0.00           H  
HETATM   98  H36 UNL     1       6.816  -1.086   1.251  1.00  0.00           H  
HETATM   99  H37 UNL     1       7.470  -1.960  -0.197  1.00  0.00           H  
HETATM  100  H38 UNL     1       8.942  -0.068  -0.689  1.00  0.00           H  
HETATM  101  H39 UNL     1       7.791   1.099   1.929  1.00  0.00           H  
HETATM  102  H40 UNL     1       7.378   1.762   0.315  1.00  0.00           H  
HETATM  103  H41 UNL     1       9.101   2.912  -0.955  1.00  0.00           H  
HETATM  104  H42 UNL     1      11.162   4.355  -0.798  1.00  0.00           H  
HETATM  105  H43 UNL     1      12.507   4.255   1.213  1.00  0.00           H  
HETATM  106  H44 UNL     1      11.928   2.812   3.073  1.00  0.00           H  
HETATM  107  H45 UNL     1       9.931   1.401   2.949  1.00  0.00           H  
HETATM  108  H46 UNL     1       9.553  -1.048   3.294  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    4   36
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   71
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   72
CONECT   13   14
CONECT   14   15   73   74
CONECT   15   16   30   75
CONECT   16   17
CONECT   17   18   28   76
CONECT   18   19   27
CONECT   19   20   20   77
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   78   79
CONECT   24   25   25
CONECT   25   26   80
CONECT   26   27   27
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   83
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   84
CONECT   35   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   39   40
CONECT   40   41   88
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44   44   45
CONECT   45   46   93
CONECT   46   47   94   95
CONECT   47   48   96   97
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   98   99
CONECT   52   53   60  100
CONECT   53   54  101  102
CONECT   54   55   55   59
CONECT   55   56  103
CONECT   56   57   57  104
CONECT   57   58  105
CONECT   58   59   59  106
CONECT   59  107
CONECT   60   61   61   62
CONECT   62  108
END

HMDB0012129
     RDKit          3D
(R)-Benzylsuccinyl-CoA
108111  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.5128   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.4663    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.2787   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.8421    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.2957   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.7479   -0.3889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8093    3.3958    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    3.8111   -1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.5193   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.8289   -1.5667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0045    2.3538   -2.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.1491   -1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    2.2467   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    2.1697   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    2.5508   -0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0115    1.6722   -1.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330    1.1594   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5414   -0.1332   -1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6159   -0.5533   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0406   -1.8345   -2.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2386   -2.2309   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6669   -3.4343   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9985   -4.5520   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7631   -3.5148    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4632   -2.4892    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504   -1.3353    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232   -1.1565   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169    1.1575    0.7021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9973    1.2851    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9906    2.4194    0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8717    3.4386    1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5159    4.1890    2.6059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4661    3.4239    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905    5.8148    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9313    4.1574    3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.0090    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.1294    2.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.3469    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.3506    1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.6122    0.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.9594    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -4.1459    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -3.4990   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.6664   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -3.8181   -1.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -3.2123   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -1.7945   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -0.5484   -2.3886 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -0.3102   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.4724   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -0.9794    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -0.1344    0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1378    1.2026    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669    2.0657    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    2.8931   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    3.6930   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    3.6419    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920    2.8138    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.0283    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -0.8872    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.2994    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973   -1.1023    2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.1148   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.7273    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.4148   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.5112   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.1882   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.1343   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.5994    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.8381    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    4.2244   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.2520   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    2.7691    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    1.0938   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053    3.5973   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9577    1.9019   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    0.0595   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5816   -5.4676   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6423   -4.5205   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366   -2.5423    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2200    0.2913    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7140    1.5459    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942    2.2844    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    5.9563    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7351    3.9617    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.2992    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.0409    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.8525    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -4.5707    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -4.4029    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -5.2437    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -3.7477    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -4.5472   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -3.8074   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -3.3809   -3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089   -1.6555   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -1.5695   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -1.0859    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700   -1.9597   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -0.0682   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    1.0990    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    1.7620    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    2.9122   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1616    4.3550   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    4.2554    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282    2.8117    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    1.4010    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -1.0479    3.2944 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  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 52 60  1  0
 60 61  2  0
 60 62  1  0
 30 15  1  0
 59 54  1  0
 27 18  1  0
 27 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  8 71  1  0
 12 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  6
 17 76  1  1
 19 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  1
 34 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 45 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 47 97  1  0
 51 98  1  0
 51 99  1  0
 52100  1  6
 53101  1  0
 53102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 62108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-2-Benzylsuccinyl-CoA	HMDB
(R)-2-Benzylsuccinyl-coenzyme A	HMDB
(2R)-4-({2-[(3-{[4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-benzyl-4-oxobutanoate	Generator, HMDB
(2R)-4-({2-[(3-{[4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-benzyl-4-oxobutanoate	Generator, HMDB
(2R)-4-({2-[(3-{[4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-benzyl-4-oxobutanoic acid	Generator, HMDB

Chemical Formula

C₃₂H₄₆N₇O₁₉P₃S

Average Molecular Weight

957.729

Monoisotopic Molecular Weight

957.178202551

IUPAC Name

(2R)-4-{[2-(3-{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}-2-benzyl-4-oxobutanoic acid

Traditional Name

(2R)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-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)-2-benzyl-4-oxobutanoic acid

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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1

InChI Key

NDCMKVRQVICKLW-DULMRFQQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polysaccharide
Polyterpenoid
Polyprenyl phospho carbohydrate
Dolichyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012129)
Cell membrane (HMDB: HMDB0012129)

Biofluid or Excreta

Urine (HMDB: HMDB0012129)

Cellular substructure

Extracellular (HMDB: HMDB0012129)
Membrane (HMDB: HMDB0012129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012129)

Source

Endogenous

Endogenous (HMDB: HMDB0012129)

Animal

Animal (HMDB: HMDB0012129)

Exogenous

Food

Food (HMDB: HMDB0012129)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012129)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012129)

Cellular process

Cell signaling (HMDB: HMDB0012129)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012129)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012129)

Nutrient

Nutrient (HMDB: HMDB0012129)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012129)

Emulsifier (HMDB: HMDB0012129)

Physical Properties

State

Solid

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
Water Solubility	2.93 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5	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	25	ChemAxon
Refractivity	212.37 m³·mol⁻¹	ChemAxon
Polarizability	85.57 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	275.381	30932474
DeepCCS	[M-H]-	273.625	30932474
DeepCCS	[M-2H]-	307.663	30932474
DeepCCS	[M+Na]+	281.68	30932474
AllCCS	[M+H]+	271.3	32859911
AllCCS	[M+H-H2O]+	271.9	32859911
AllCCS	[M+NH4]+	270.7	32859911
AllCCS	[M+Na]+	270.5	32859911
AllCCS	[M-H]-	268.5	32859911
AllCCS	[M+Na-2H]-	273.5	32859911
AllCCS	[M+HCOO]-	278.9	32859911

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 - (R)-Benzylsuccinyl-CoA 10V, Positive-QTOF	splash10-000i-1901101103-1b465420e2816164bb80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 20V, Positive-QTOF	splash10-000i-0921400000-6aaa01856bd459bb9f5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-746ef13f3f22b966af8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 10V, Negative-QTOF	splash10-055r-3912121305-0c45488af11d4e9d324c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 20V, Negative-QTOF	splash10-001r-3901100001-3cc3ed31baedc2c30cbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-e31d22db7cc40fe1fd3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 10V, Positive-QTOF	splash10-0a4r-0400000109-73cb65ee19534b19a7f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 20V, Positive-QTOF	splash10-000i-1900200002-4145f534663cd992ad96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 40V, Positive-QTOF	splash10-0udi-1101900000-fcdc22131467fc319058	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 10V, Negative-QTOF	splash10-0a4i-0000000009-c7bd7359576d07732ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 20V, Negative-QTOF	splash10-0pbi-3700000149-f54ba43b323438d18737	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Benzylsuccinyl-CoA 40V, Negative-QTOF	splash10-0a6r-7211200291-330c8b0bc947d18071a4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB028793

KNApSAcK ID

Not Available

Chemspider ID

35032411

KEGG Compound ID

C09817

BioCyc ID

BENZYLSUCCINYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481379

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (R)-Benzylsuccinyl-CoA (HMDB0012129)

MOL for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

3D MOL for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

3D SDF for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

3D-SDF for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

PDB for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

3D PDB for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

SMILES for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

INCHI for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

Structure for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

3D Structure for HMDB0012129 ((R)-Benzylsuccinyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra