MiMeDB: Showing metabocard for 3-Hydroxyadipyl-CoA (MMDBc0030122)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:54:46 UTC

Update Date

2024-04-30 19:44:41 UTC

Metabolite ID

MMDBc0030122

Metabolite Identification

Common Name

3-Hydroxyadipyl-CoA

Description

3-hydroxyadipyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

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

Structure #1
  Mrv0541 02241206552D          

 58 60  0  0  0  0            999 V2000
   28.3038   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6538   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6196    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9064    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7630    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7935   -6.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1529   -7.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0485    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3367   -5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3354    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4586   -7.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6424   -5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0903   -4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2123   -8.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3724   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7643    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2299   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2985   -9.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3354    4.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7643    1.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8798   -7.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0398   -6.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7050   -8.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5654   -6.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0485    3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209    3.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    4.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051    5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775    3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4629   -5.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933    1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3014   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7915   -2.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8311   -3.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3202   -2.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4952   -4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0183   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3683   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -3.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4229   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2619   -3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -3.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0465   -3.7283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9077   -3.4757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -2.2382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1920    4.7743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
 30  6  1  4  0  0  0
  7  8  1  0  0  0  0
 29  7  1  4  0  0  0
  8 58  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 50  1  0  0  0  0
 11 27  1  0  0  0  0
 11 51  1  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 16 29  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  2  0  0  0  0
 18 58  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 24 34  1  0  0  0  0
 25 30  2  0  0  0  0
 25 42  1  0  0  0  0
 26 34  1  0  0  0  0
 26 52  1  0  0  0  0
 43 55  1  0  0  0  0
 44 55  1  0  0  0  0
 45 55  2  0  0  0  0
 46 56  1  0  0  0  0
 47 56  2  0  0  0  0
 48 57  1  0  0  0  0
 49 57  2  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END

HMDB0301432
     RDKit          3D
3-hydroxyhexanedioyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -0.1911    3.0998    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    3.1163    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    4.5072    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.1705    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    2.6582    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.7189    0.5028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2927    0.3482    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    2.4686    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.5204   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    2.4674   -1.9827 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5800    2.7120   -3.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    3.9906   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7344   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.4247   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -0.0383   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304   -1.3205   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5058   -1.4041   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -2.4765    0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -2.5115    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -3.7097    1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896   -4.4518    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2683   -5.7526    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -6.5671    2.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9413   -6.2447    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1585   -5.4910   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6947   -4.2366   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119   -3.6900   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256   -0.0511   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035    0.2522    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    0.8437   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577    1.4302   -2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.0381   -2.0549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4954    3.6501   -3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7851   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5339    3.6095   -1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    2.5282    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    3.3408    2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    2.5865    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    3.7981   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.5632   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.2387    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.0621    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    0.3379    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.5921    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413   -0.6122    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.4184    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749   -0.0383   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.1455   -1.8002 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -1.4479   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -2.4120   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -1.5989   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354   -2.9906   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475   -3.0795   -2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8743   -3.6391   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -3.1403    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4097   -1.8386    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -1.1583    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   -1.2976    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.1051    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    3.7889    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    3.3908    3.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    4.4170    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    5.1106    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    5.0518    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1793   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.1830    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    3.1770    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    4.4130   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    0.2984   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.2087   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -0.0248   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957   -1.5824   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.7006    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3055   -7.2850    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6190   -6.4435    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7026   -5.9158   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860   -0.0755    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.7873    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337    1.6543   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    4.7533   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3959    3.6395   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.5332    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    4.1271    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    4.0748   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -0.0165    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.5323   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.7256    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.9959    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    2.3431    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -1.3748    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.4048    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    0.9401   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.8319   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -0.8233   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901   -1.3678   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616   -3.6064   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4808   -4.0750   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -4.7309   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871   -3.6765   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5874   -3.9427    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7840   -3.2474    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765   -1.7624    2.1985 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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
 52 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
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
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 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END

Structure #1
  Mrv0541 02241206552D          

 58 60  0  0  0  0            999 V2000
   28.3038   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6538   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6196    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9064    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7630    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7935   -6.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1529   -7.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0485    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3367   -5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3354    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4586   -7.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6424   -5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0903   -4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2123   -8.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3724   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7643    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2299   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4788   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2985   -9.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3354    4.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7643    1.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8798   -7.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0398   -6.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7050   -8.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5654   -6.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0485    3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209    3.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    4.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051    5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775    3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4629   -5.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933    1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0498    0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3014   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7915   -2.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8311   -3.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3202   -2.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4952   -4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0183   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3683   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -3.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4229   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2619   -3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -3.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0465   -3.7283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9077   -3.4757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -2.2382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1920    4.7743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
 30  6  1  4  0  0  0
  7  8  1  0  0  0  0
 29  7  1  4  0  0  0
  8 58  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 50  1  0  0  0  0
 11 27  1  0  0  0  0
 11 51  1  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 16 29  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  2  0  0  0  0
 18 58  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 24 34  1  0  0  0  0
 25 30  2  0  0  0  0
 25 42  1  0  0  0  0
 26 34  1  0  0  0  0
 26 52  1  0  0  0  0
 43 55  1  0  0  0  0
 44 55  1  0  0  0  0
 45 55  2  0  0  0  0
 46 56  1  0  0  0  0
 47 56  2  0  0  0  0
 48 57  1  0  0  0  0
 49 57  2  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030122

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)

> <INCHI_KEY>
OTEACGAEDCIMBS-UHFFFAOYSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
82.45762546111663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-4.8050209199097

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8823678628792213

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8204598129704639

> <JCHEM_PKA_STRONGEST_BASIC>
4.8436685269520865

> <JCHEM_POLAR_SURFACE_AREA>
428.1400000000001

> <JCHEM_REFRACTIVITY>
194.86220000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{[3-({4-[({[5-(6-aminopurin-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]-4-hydroxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301432
     RDKit          3D
3-hydroxyhexanedioyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -0.1911    3.0998    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    3.1163    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    4.5072    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.1705    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    2.6582    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.7189    0.5028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2927    0.3482    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    2.4686    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.5204   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    2.4674   -1.9827 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5800    2.7120   -3.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    3.9906   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7344   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.4247   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -0.0383   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304   -1.3205   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5058   -1.4041   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -2.4765    0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -2.5115    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -3.7097    1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896   -4.4518    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2683   -5.7526    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -6.5671    2.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9413   -6.2447    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1585   -5.4910   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6947   -4.2366   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119   -3.6900   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256   -0.0511   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035    0.2522    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    0.8437   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577    1.4302   -2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.0381   -2.0549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4954    3.6501   -3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7851   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5339    3.6095   -1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    2.5282    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    3.3408    2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    2.5865    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    3.7981   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.5632   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.2387    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.0621    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    0.3379    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.5921    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413   -0.6122    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.4184    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749   -0.0383   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.1455   -1.8002 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -1.4479   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -2.4120   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -1.5989   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354   -2.9906   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475   -3.0795   -2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8743   -3.6391   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -3.1403    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4097   -1.8386    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -1.1583    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   -1.2976    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.1051    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    3.7889    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    3.3908    3.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    4.4170    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    5.1106    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    5.0518    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1793   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.1830    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    3.1770    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    4.4130   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    0.2984   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.2087   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -0.0248   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957   -1.5824   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.7006    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3055   -7.2850    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6190   -6.4435    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7026   -5.9158   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860   -0.0755    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.7873    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337    1.6543   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    4.7533   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3959    3.6395   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.5332    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    4.1271    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    4.0748   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -0.0165    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.5323   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.7256    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.9959    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    2.3431    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -1.3748    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.4048    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    0.9401   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.8319   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -0.8233   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901   -1.3678   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616   -3.6064   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4808   -4.0750   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -4.7309   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871   -3.6765   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5874   -3.9427    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7840   -3.2474    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765   -1.7624    2.1985 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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
 52 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
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      52.834  -0.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.754  -0.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.957   8.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.623   8.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.626   5.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.626   4.292   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.959   8.912   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.625   8.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.624   8.912   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      55.295  -8.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.294  -1.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      63.081 -12.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      58.152 -14.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.291   8.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.629  -9.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.293   6.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.290   8.912   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.958   8.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      60.589 -14.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      59.066 -10.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.035  -8.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.294   1.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.996 -15.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.428 -13.147   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.960   1.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      58.296 -11.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.294  -0.328   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      62.157 -16.836   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      47.293   8.142   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      49.960   3.522   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      63.242 -14.400   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      61.674 -12.242   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      59.183 -15.305   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      58.922 -12.827   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      39.291   6.602   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      45.959   5.832   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      33.956   8.142   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      35.290  10.452   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      41.958   6.602   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      60.597  -9.925   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      52.627   1.982   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      48.626   1.212   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      60.296  -8.424   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      59.344  -5.495   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      61.285  -6.483   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      54.731  -5.154   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      53.191  -7.822   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      54.167  -4.178   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      51.087  -4.178   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      55.295  -7.258   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      52.627  -2.638   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      56.789 -11.100   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      58.356  -7.435   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      52.627  -5.718   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      59.820  -6.959   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      53.961  -6.488   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      52.627  -4.178   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0      43.292   8.912   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4   14                                                       
CONECT    4    3   17                                                       
CONECT    5    6   16                                                       
CONECT    6    5   30                                                       
CONECT    7    8   29                                                       
CONECT    8    7   58                                                       
CONECT    9   14   18                                                       
CONECT   10   15   50                                                       
CONECT   11   27   51                                                       
CONECT   12   31   32                                                       
CONECT   13   33   34                                                       
CONECT   14    3    9   35                                                  
CONECT   15   10   21   52                                                  
CONECT   16    5   29   36                                                  
CONECT   17    4   37   38                                                  
CONECT   18    9   39   58                                                  
CONECT   19   23   24   33                                                  
CONECT   20   21   26   40                                                  
CONECT   21   15   20   53                                                  
CONECT   22   25   27   41                                                  
CONECT   23   19   28   31                                                  
CONECT   24   19   32   34                                                  
CONECT   25   22   30   42                                                  
CONECT   26   20   34   52                                                  
CONECT   27    1    2   11   22                                             
CONECT   28   23                                                            
CONECT   29    7   16                                                       
CONECT   30    6   25                                                       
CONECT   31   12   23                                                       
CONECT   32   12   24                                                       
CONECT   33   13   19                                                       
CONECT   34   13   24   26                                                  
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   10   56                                                       
CONECT   51   11   57                                                       
CONECT   52   15   26                                                       
CONECT   53   21   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58    8   18                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0301432
HETATM    1  C1  UNL     1      -0.191   3.100   3.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.271   3.116   1.750  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.169   4.507   1.215  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.715   2.170   1.048  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.011   2.658   1.202  1.00  0.00           O  
HETATM    6  P1  UNL     1      -3.193   1.719   0.503  1.00  0.00           P  
HETATM    7  O2  UNL     1      -3.293   0.348   1.154  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.697   2.469   0.823  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.024   1.520  -1.166  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.146   2.467  -1.983  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.580   2.712  -3.384  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.312   3.991  -1.275  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.630   1.734  -2.151  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.694   0.425  -1.692  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.142  -0.038  -1.948  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.330  -1.321  -1.526  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.506  -1.404  -0.813  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.467  -2.476   0.161  1.00  0.00           N  
HETATM   19  C8  UNL     1      -7.920  -2.511   1.375  1.00  0.00           C  
HETATM   20  N2  UNL     1      -8.099  -3.710   1.965  1.00  0.00           N  
HETATM   21  C9  UNL     1      -8.790  -4.452   1.075  1.00  0.00           C  
HETATM   22  C10 UNL     1      -9.268  -5.753   1.101  1.00  0.00           C  
HETATM   23  N3  UNL     1      -9.046  -6.567   2.236  1.00  0.00           N  
HETATM   24  N4  UNL     1      -9.941  -6.245   0.047  1.00  0.00           N  
HETATM   25  C11 UNL     1     -10.158  -5.491  -1.036  1.00  0.00           C  
HETATM   26  N5  UNL     1      -9.695  -4.237  -1.058  1.00  0.00           N  
HETATM   27  C12 UNL     1      -9.012  -3.690  -0.027  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.626  -0.051  -0.151  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.903   0.252   0.232  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.095   0.844  -1.245  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.058   1.430  -2.007  1.00  0.00           O  
HETATM   32  P3  UNL     1      -9.256   3.038  -2.055  1.00  0.00           P  
HETATM   33  O11 UNL     1      -9.495   3.650  -3.410  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.859   3.785  -1.441  1.00  0.00           O  
HETATM   35  O13 UNL     1     -10.534   3.610  -1.067  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.645   2.528   1.731  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.455   3.341   2.566  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.289   2.586   0.400  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.386   3.798  -0.304  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.773   1.563  -0.145  1.00  0.00           N  
HETATM   41  C17 UNL     1       2.806   0.239   0.351  1.00  0.00           C  
HETATM   42  C18 UNL     1       3.938   0.062   1.313  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.276   0.338   0.738  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.643   1.592   0.274  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.141  -0.612   0.658  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.449  -0.418   0.119  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.475  -0.038  -1.341  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.232   0.146  -1.800  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.055  -1.448  -1.725  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.387  -2.412  -1.431  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.501  -1.599  -2.010  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.935  -2.991  -1.856  1.00  0.00           C  
HETATM   53  O18 UNL     1      13.348  -3.080  -2.204  1.00  0.00           O  
HETATM   54  C25 UNL     1      11.874  -3.639  -0.540  1.00  0.00           C  
HETATM   55  C26 UNL     1      12.669  -3.140   0.588  1.00  0.00           C  
HETATM   56  C27 UNL     1      12.410  -1.839   1.164  1.00  0.00           C  
HETATM   57  O19 UNL     1      11.383  -1.158   0.990  1.00  0.00           O  
HETATM   58  O20 UNL     1      13.422  -1.298   1.998  1.00  0.00           O  
HETATM   59  H1  UNL     1      -0.530   2.105   3.523  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.049   3.789   3.355  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.668   3.391   3.853  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.203   4.417   0.155  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.608   5.111   1.741  1.00  0.00           H  
HETATM   64  H6  UNL     1       1.121   5.052   1.262  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.458   2.179  -0.029  1.00  0.00           H  
HETATM   66  H8  UNL     1      -0.662   1.183   1.521  1.00  0.00           H  
HETATM   67  H9  UNL     1      -4.605   3.177   1.514  1.00  0.00           H  
HETATM   68  H10 UNL     1      -5.187   4.413  -1.439  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.503   0.298  -0.627  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.032  -0.209  -2.349  1.00  0.00           H  
HETATM   71  H13 UNL     1      -7.225  -0.025  -3.054  1.00  0.00           H  
HETATM   72  H14 UNL     1      -9.396  -1.582  -1.458  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.401  -1.701   1.838  1.00  0.00           H  
HETATM   74  H16 UNL     1      -8.306  -7.285   2.208  1.00  0.00           H  
HETATM   75  H17 UNL     1      -9.619  -6.444   3.084  1.00  0.00           H  
HETATM   76  H18 UNL     1     -10.703  -5.916  -1.868  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.986  -0.076   0.752  1.00  0.00           H  
HETATM   78  H20 UNL     1      -9.922   0.787   1.086  1.00  0.00           H  
HETATM   79  H21 UNL     1      -7.534   1.654  -0.743  1.00  0.00           H  
HETATM   80  H22 UNL     1      -7.837   4.753  -1.718  1.00  0.00           H  
HETATM   81  H23 UNL     1     -11.396   3.640  -1.574  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.606   1.533   2.175  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.759   4.127   2.024  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.346   4.075  -0.516  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.857  -0.017   0.894  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.916  -0.532  -0.463  1.00  0.00           H  
HETATM   87  H29 UNL     1       3.829   0.726   2.191  1.00  0.00           H  
HETATM   88  H30 UNL     1       3.923  -0.996   1.712  1.00  0.00           H  
HETATM   89  H31 UNL     1       5.628   2.343   0.956  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.004  -1.375   0.250  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.983   0.405   0.681  1.00  0.00           H  
HETATM   92  H34 UNL     1       7.006   0.940  -1.507  1.00  0.00           H  
HETATM   93  H35 UNL     1       6.989  -0.832  -1.957  1.00  0.00           H  
HETATM   94  H36 UNL     1      12.116  -0.823  -1.504  1.00  0.00           H  
HETATM   95  H37 UNL     1      11.590  -1.368  -3.145  1.00  0.00           H  
HETATM   96  H38 UNL     1      11.462  -3.606  -2.659  1.00  0.00           H  
HETATM   97  H39 UNL     1      13.481  -4.075  -2.263  1.00  0.00           H  
HETATM   98  H40 UNL     1      12.197  -4.731  -0.690  1.00  0.00           H  
HETATM   99  H41 UNL     1      10.787  -3.677  -0.200  1.00  0.00           H  
HETATM  100  H42 UNL     1      12.587  -3.943   1.416  1.00  0.00           H  
HETATM  101  H43 UNL     1      13.784  -3.247   0.318  1.00  0.00           H  
HETATM  102  H44 UNL     1      14.276  -1.762   2.198  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   40   40
CONECT   39   84
CONECT   40   41
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   45   45
CONECT   44   89
CONECT   45   46
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   54   96
CONECT   53   97
CONECT   54   55   98   99
CONECT   55   56  100  101
CONECT   56   57   57   58
CONECT   58  102
END

HMDB0301432
     RDKit          3D
3-hydroxyhexanedioyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -0.1911    3.0998    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    3.1163    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    4.5072    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.1705    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    2.6582    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.7189    0.5028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2927    0.3482    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    2.4686    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.5204   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    2.4674   -1.9827 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5800    2.7120   -3.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    3.9906   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7344   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    0.4247   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -0.0383   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304   -1.3205   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5058   -1.4041   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -2.4765    0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -2.5115    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -3.7097    1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896   -4.4518    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2683   -5.7526    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -6.5671    2.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9413   -6.2447    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1585   -5.4910   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6947   -4.2366   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119   -3.6900   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256   -0.0511   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035    0.2522    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    0.8437   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577    1.4302   -2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.0381   -2.0549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4954    3.6501   -3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7851   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5339    3.6095   -1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    2.5282    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    3.3408    2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    2.5865    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    3.7981   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.5632   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.2387    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.0621    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    0.3379    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.5921    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413   -0.6122    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.4184    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749   -0.0383   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.1455   -1.8002 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -1.4479   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -2.4120   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -1.5989   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354   -2.9906   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475   -3.0795   -2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8743   -3.6391   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -3.1403    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4097   -1.8386    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -1.1583    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   -1.2976    1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.1051    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    3.7889    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    3.3908    3.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    4.4170    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    5.1106    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    5.0518    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1793   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.1830    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    3.1770    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    4.4130   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    0.2984   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.2087   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -0.0248   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957   -1.5824   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.7006    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3055   -7.2850    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6190   -6.4435    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7026   -5.9158   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860   -0.0755    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.7873    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337    1.6543   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    4.7533   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3959    3.6395   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.5332    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    4.1271    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    4.0748   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -0.0165    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.5323   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.7256    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.9959    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    2.3431    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037   -1.3748    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.4048    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    0.9401   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.8319   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -0.8233   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901   -1.3678   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616   -3.6064   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4808   -4.0750   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -4.7309   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871   -3.6765   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5874   -3.9427    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7840   -3.2474    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765   -1.7624    2.1985 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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
 52 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
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₄N₇O₂₀P₃S

Average Mass

911.659

Monoisotopic Mass

911.157467109

IUPAC Name

6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

Traditional Name

6-[(2-{[3-({4-[({[5-(6-aminopurin-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]-4-hydroxy-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)CCC(O)=O

InChI Identifier

InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)

InChI Key

OTEACGAEDCIMBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Medium-chain hydroxy acid
Medium-chain fatty acid
Aminopyrimidine
Hydroxy fatty acid
Monoalkyl phosphate
Thia fatty acid
Monosaccharide
N-acyl-amine
Pyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
Fatty amide
Fatty acid
Phosphoric acid ester
Imidolactam
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Azole
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Secondary alcohol
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Carbonyl group
Organooxygen compound
Organic oxide
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.53 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	428.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.86 m³·mol⁻¹	ChemAxon
Polarizability	82.46 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0891000250-53450427b4445ddd4477	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0971100000-43600e0c123cdc4895ac	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2950000000-7709eb6393c101778ef8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0563-3900020342-6a7d9365e765bff6c40f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3910120010-d2b62947f61683a275d4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-2a752edf951d085a8926	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0100000069-315247fa5b049149ef8f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1000400291-82d0d2cd53ed14c77b50	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1002900000-2214263466a1eccdfa8c	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000092-3a676aa3369b3250fdca	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-059f-6300000591-255472970655e564a49d	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fv-9302202670-081933a5fbc973aea962	2021-10-21	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008258	3-Hydroxyadipyl-CoA	3-Oxoadipyl-CoA	Not Available		VMH	30371894
MMDBr0008260	cis-dihydrodiol derivative of phenylacetyl-CoA	3-Hydroxyadipyl-CoA	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	22	Human feces; Human sputum; Human ; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	5	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	5	Human feces; Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0301432

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. doi: 10.1093/oxfordjournals.jbchem.a123707. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-Hydroxyadipyl-CoA (MMDBc0030122)

MOL for #<Metabolite:0x00007fdb584acca8>

3D MOL for #<Metabolite:0x00007fdb584acca8>

3D SDF for #<Metabolite:0x00007fdb584acca8>

3D-SDF for #<Metabolite:0x00007fdb584acca8>

PDB for #<Metabolite:0x00007fdb584acca8>

3D PDB for #<Metabolite:0x00007fdb584acca8>

SMILES for #<Metabolite:0x00007fdb584acca8>

INCHI for #<Metabolite:0x00007fdb584acca8>

Structure for #<Metabolite:0x00007fdb584acca8>

3D Structure for #<Metabolite:0x00007fdb584acca8>