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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:51:28 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tunicamycin A

Description

N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tunicamycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tunicamycin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191520112D          

 58 61  0  0  0  0            999 V2000
   -6.3884   -8.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -8.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -8.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -7.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -7.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -8.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -7.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -8.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -8.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250  -10.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -9.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103  -10.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -9.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029  -10.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901  -10.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -9.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242  -10.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954  -11.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022  -11.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708  -11.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083  -11.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000  -10.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9447   -9.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204   -9.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -9.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1272   -9.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2067  -10.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310  -10.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863  -11.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -8.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -7.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -6.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -4.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -5.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -7.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -8.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -7.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937   -8.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0259327
     RDKit          3D
tunicamycin A
120123  0  0  0  0  0  0  0  0999 V2000
   -1.8537   -3.2585   -5.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.2833   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.3116   -4.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -1.3559   -3.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.3722   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.3247   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    0.0531   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.8053    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -0.1312    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.0567    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.7216    2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.1258    3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    2.7869    4.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.9791    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    1.4784    3.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.7664    4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.3744    3.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.2107    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4171   -0.5777    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5277   -0.3293    2.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562   -0.6680    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4605    0.2618    4.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    0.6066    4.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609    1.1576    5.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.4307    4.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.4680    3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    0.1348    4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.8529    4.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.8408    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.5146    2.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.6124    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.6568    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.4055    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -1.7327   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -2.9862   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.9591   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -3.2822   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -2.3480   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.6850   -3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.5624   -3.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -1.2574   -3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -0.6922   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.6217   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.2747    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -0.0525    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.2535    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    2.3741    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    2.4283    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    3.5888    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.7254   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.6432   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    0.8453   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.9846   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    1.5302   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    1.3014   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.6971   -4.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.9937   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.8861   -4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -3.3364   -6.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -4.2763   -5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.8952   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3811   -4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -0.5665   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -1.2672   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.6040    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7205    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.5957    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.0062    3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    2.8490    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    3.6294    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    0.3502    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    1.3138    5.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -0.3785    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886   -1.0464    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3033    0.4474    4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676   -0.7838    5.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -2.2722    4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.7918    5.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -0.8080    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    1.2291    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.3491    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9446    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.1054    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -2.4253    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -0.8997   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -4.2864   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.3277   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -3.7490   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -2.0769   -4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -2.8796   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -3.3910   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.4625   -4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -1.2790   -3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.2560   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.1823   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -2.6529   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -1.7798   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58120  1  0
M  END


  Mrv1533004191520112D          

 58 61  0  0  0  0            999 V2000
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 56 57  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)

> <INCHI_KEY>
MEYZYGMYMLNUHJ-UHFFFAOYSA-N

> <FORMULA>
C38H62N4O16

> <MOLECULAR_WEIGHT>
830.926

> <EXACT_MASS>
830.416081932

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.57074043985031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-13-methyltetradec-2-enamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-1.1807497670000007

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.916844322594102

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698617107661153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021292784

> <JCHEM_POLAR_SURFACE_AREA>
306.36999999999995

> <JCHEM_REFRACTIVITY>
200.25900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-13-methyltetradec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259327
     RDKit          3D
tunicamycin A
120123  0  0  0  0  0  0  0  0999 V2000
   -1.8537   -3.2585   -5.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.2833   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.3116   -4.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -1.3559   -3.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.3722   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.3247   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    0.0531   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.8053    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -0.1312    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.0567    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.7216    2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.1258    3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    2.7869    4.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1296    1.4784    3.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.7664    4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.3744    3.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.2107    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4171   -0.5777    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1609    1.1576    5.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.4307    4.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8789   -1.7327   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4300    0.7918    5.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1775   -2.4253    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0344   -2.0769   -4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -2.8796   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -3.3910   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.4625   -4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -1.2790   -3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.2560   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.1823   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -2.6529   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -1.7798   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -1.4001    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.1483    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452   -0.0227    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -0.0871    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    1.5229   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.2792    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    3.3299    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    2.2012    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992    1.5426    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    3.2276    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    4.4303    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -11.925 -15.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.445 -15.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.076 -17.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.856 -15.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.746 -13.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.267 -14.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.157 -13.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.678 -13.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.568 -12.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.088 -13.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.282 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.761 -15.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.871 -13.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.350 -14.416   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.460 -13.349   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.720 -15.911   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.200 -16.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.570 -17.833   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.460 -18.901   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.049 -18.261   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.419 -19.755   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.159 -17.193   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.639 -17.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.009 -19.115   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.899 -20.183   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.488 -19.542   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.703 -18.596   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.979 -19.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.551 -20.939   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.497 -22.154   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.012 -20.990   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.149 -22.265   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      16.427 -18.935   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.697 -17.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.145 -16.895   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.323 -17.887   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.771 -17.363   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      19.053 -19.403   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      17.605 -19.927   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.334 -21.443   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.789 -15.698   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.310 -15.271   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.940 -13.776   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.049 -12.708   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.679 -11.213   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.789 -10.145   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.419  -8.650   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.529  -7.583   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.269 -10.572   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.378  -9.505   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.639 -12.067   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.118 -12.494   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.529 -13.135   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       9.899 -14.630   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      11.378 -15.057   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.488 -13.989   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.748 -16.552   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   27   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
CONECT   42   23   43                                                       
CONECT   43   42   18   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0259327
HETATM    1  C1  UNL     1      -1.854  -3.258  -5.537  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.285  -2.283  -4.608  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.015  -2.312  -4.470  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.070  -1.356  -3.896  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.573  -0.372  -2.970  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.214  -0.325  -1.645  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.249   0.053  -0.677  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.255  -0.805   0.423  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.769  -0.131   1.546  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.098   1.057   1.736  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.482   1.722   2.999  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.890   2.126   3.184  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.979   2.787   4.449  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.837   0.979   3.265  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.130   1.478   3.433  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.839   0.766   4.334  1.00  0.00           C  
HETATM   17  N2  UNL     1      -7.130   0.374   3.800  1.00  0.00           N  
HETATM   18  C11 UNL     1      -7.187  -0.211   2.592  1.00  0.00           C  
HETATM   19  C12 UNL     1      -8.417  -0.578   2.102  1.00  0.00           C  
HETATM   20  C13 UNL     1      -9.528  -0.329   2.869  1.00  0.00           C  
HETATM   21  O6  UNL     1     -10.656  -0.668   2.418  1.00  0.00           O  
HETATM   22  N3  UNL     1      -9.460   0.262   4.088  1.00  0.00           N  
HETATM   23  C14 UNL     1      -8.227   0.607   4.531  1.00  0.00           C  
HETATM   24  O7  UNL     1      -8.161   1.158   5.664  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.998  -0.431   4.685  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.133  -1.468   3.762  1.00  0.00           O  
HETATM   27  C16 UNL     1      -3.591   0.135   4.505  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.659  -0.853   4.356  1.00  0.00           O  
HETATM   29  C17 UNL     1       0.393   0.841   1.710  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.046   1.515   2.732  1.00  0.00           O  
HETATM   31  C18 UNL     1       0.746  -0.612   1.812  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.162  -0.657   1.645  1.00  0.00           O  
HETATM   33  C19 UNL     1       0.051  -1.405   0.784  1.00  0.00           C  
HETATM   34  N4  UNL     1       0.879  -1.733  -0.356  1.00  0.00           N  
HETATM   35  C20 UNL     1       1.089  -2.986  -0.923  1.00  0.00           C  
HETATM   36  O12 UNL     1       0.469  -3.959  -0.366  1.00  0.00           O  
HETATM   37  C21 UNL     1       1.925  -3.282  -2.051  1.00  0.00           C  
HETATM   38  C22 UNL     1       2.648  -2.348  -2.679  1.00  0.00           C  
HETATM   39  C23 UNL     1       3.469  -2.685  -3.809  1.00  0.00           C  
HETATM   40  C24 UNL     1       4.919  -2.562  -3.819  1.00  0.00           C  
HETATM   41  C25 UNL     1       5.519  -1.257  -3.547  1.00  0.00           C  
HETATM   42  C26 UNL     1       5.335  -0.692  -2.140  1.00  0.00           C  
HETATM   43  C27 UNL     1       5.886  -1.622  -1.129  1.00  0.00           C  
HETATM   44  C28 UNL     1       5.690  -1.275   0.277  1.00  0.00           C  
HETATM   45  C29 UNL     1       6.193  -0.052   0.900  1.00  0.00           C  
HETATM   46  C30 UNL     1       5.651   1.253   0.454  1.00  0.00           C  
HETATM   47  C31 UNL     1       6.292   2.374   1.294  1.00  0.00           C  
HETATM   48  C32 UNL     1       7.773   2.428   1.185  1.00  0.00           C  
HETATM   49  C33 UNL     1       8.239   3.589   2.073  1.00  0.00           C  
HETATM   50  C34 UNL     1       8.287   2.725  -0.205  1.00  0.00           C  
HETATM   51  O13 UNL     1      -3.222   0.643  -1.506  1.00  0.00           O  
HETATM   52  C35 UNL     1      -3.974   0.845  -2.635  1.00  0.00           C  
HETATM   53  C36 UNL     1      -4.934   1.985  -2.317  1.00  0.00           C  
HETATM   54  O14 UNL     1      -5.705   1.530  -1.219  1.00  0.00           O  
HETATM   55  C37 UNL     1      -3.137   1.301  -3.814  1.00  0.00           C  
HETATM   56  O15 UNL     1      -3.624   0.697  -4.961  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.685   0.994  -3.632  1.00  0.00           C  
HETATM   58  O16 UNL     1      -1.017   0.886  -4.861  1.00  0.00           O  
HETATM   59  H1  UNL     1      -1.161  -3.336  -6.427  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.957  -4.276  -5.068  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.828  -2.895  -5.927  1.00  0.00           H  
HETATM   62  H4  UNL     1      -3.109  -1.381  -4.052  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.479  -0.566  -2.854  1.00  0.00           H  
HETATM   64  H6  UNL     1      -2.669  -1.267  -1.269  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.007  -1.604   0.223  1.00  0.00           H  
HETATM   66  H8  UNL     1      -1.391   1.721   0.881  1.00  0.00           H  
HETATM   67  H9  UNL     1      -0.781   2.596   3.239  1.00  0.00           H  
HETATM   68  H10 UNL     1      -1.202   1.006   3.849  1.00  0.00           H  
HETATM   69  H11 UNL     1      -3.265   2.849   2.440  1.00  0.00           H  
HETATM   70  H12 UNL     1      -3.497   3.629   4.373  1.00  0.00           H  
HETATM   71  H13 UNL     1      -3.771   0.350   2.379  1.00  0.00           H  
HETATM   72  H14 UNL     1      -5.985   1.314   5.319  1.00  0.00           H  
HETATM   73  H15 UNL     1      -6.267  -0.378   2.033  1.00  0.00           H  
HETATM   74  H16 UNL     1      -8.489  -1.046   1.138  1.00  0.00           H  
HETATM   75  H17 UNL     1     -10.303   0.447   4.667  1.00  0.00           H  
HETATM   76  H18 UNL     1      -5.168  -0.784   5.725  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.518  -2.272   4.176  1.00  0.00           H  
HETATM   78  H20 UNL     1      -3.430   0.792   5.409  1.00  0.00           H  
HETATM   79  H21 UNL     1      -2.041  -0.808   5.154  1.00  0.00           H  
HETATM   80  H22 UNL     1       0.794   1.229   0.754  1.00  0.00           H  
HETATM   81  H23 UNL     1       2.029   1.349   2.570  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.586  -0.945   2.862  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.425  -0.105   0.841  1.00  0.00           H  
HETATM   84  H26 UNL     1      -0.177  -2.425   1.275  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.371  -0.900  -0.789  1.00  0.00           H  
HETATM   86  H28 UNL     1       1.990  -4.286  -2.426  1.00  0.00           H  
HETATM   87  H29 UNL     1       2.574  -1.328  -2.334  1.00  0.00           H  
HETATM   88  H30 UNL     1       3.233  -3.749  -4.193  1.00  0.00           H  
HETATM   89  H31 UNL     1       3.034  -2.077  -4.699  1.00  0.00           H  
HETATM   90  H32 UNL     1       5.285  -2.880  -4.871  1.00  0.00           H  
HETATM   91  H33 UNL     1       5.373  -3.391  -3.180  1.00  0.00           H  
HETATM   92  H34 UNL     1       5.147  -0.462  -4.241  1.00  0.00           H  
HETATM   93  H35 UNL     1       6.633  -1.279  -3.761  1.00  0.00           H  
HETATM   94  H36 UNL     1       4.411  -0.256  -1.898  1.00  0.00           H  
HETATM   95  H37 UNL     1       6.093   0.182  -2.164  1.00  0.00           H  
HETATM   96  H38 UNL     1       5.394  -2.653  -1.275  1.00  0.00           H  
HETATM   97  H39 UNL     1       6.996  -1.780  -1.353  1.00  0.00           H  
HETATM   98  H40 UNL     1       4.561  -1.400   0.541  1.00  0.00           H  
HETATM   99  H41 UNL     1       6.092  -2.148   0.948  1.00  0.00           H  
HETATM  100  H42 UNL     1       7.345  -0.023   0.874  1.00  0.00           H  
HETATM  101  H43 UNL     1       6.029  -0.087   2.037  1.00  0.00           H  
HETATM  102  H44 UNL     1       5.685   1.523  -0.584  1.00  0.00           H  
HETATM  103  H45 UNL     1       4.558   1.279   0.772  1.00  0.00           H  
HETATM  104  H46 UNL     1       5.877   3.330   0.916  1.00  0.00           H  
HETATM  105  H47 UNL     1       6.008   2.201   2.329  1.00  0.00           H  
HETATM  106  H48 UNL     1       8.299   1.543   1.612  1.00  0.00           H  
HETATM  107  H49 UNL     1       8.200   3.228   3.124  1.00  0.00           H  
HETATM  108  H50 UNL     1       7.553   4.430   1.897  1.00  0.00           H  
HETATM  109  H51 UNL     1       9.263   3.846   1.745  1.00  0.00           H  
HETATM  110  H52 UNL     1       8.320   3.850  -0.313  1.00  0.00           H  
HETATM  111  H53 UNL     1       7.676   2.255  -1.008  1.00  0.00           H  
HETATM  112  H54 UNL     1       9.307   2.282  -0.287  1.00  0.00           H  
HETATM  113  H55 UNL     1      -4.640  -0.008  -2.902  1.00  0.00           H  
HETATM  114  H56 UNL     1      -5.644   2.130  -3.139  1.00  0.00           H  
HETATM  115  H57 UNL     1      -4.414   2.913  -2.021  1.00  0.00           H  
HETATM  116  H58 UNL     1      -6.161   0.702  -1.518  1.00  0.00           H  
HETATM  117  H59 UNL     1      -3.228   2.393  -3.968  1.00  0.00           H  
HETATM  118  H60 UNL     1      -2.980   0.583  -5.681  1.00  0.00           H  
HETATM  119  H61 UNL     1      -1.153   1.713  -2.986  1.00  0.00           H  
HETATM  120  H62 UNL     1      -0.107   0.531  -4.747  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   57   63
CONECT    6    7   51   64
CONECT    7    8
CONECT    8    9   33   65
CONECT    9   10
CONECT   10   11   29   66
CONECT   11   12   67   68
CONECT   12   13   14   69
CONECT   13   70
CONECT   14   15   27   71
CONECT   15   16
CONECT   16   17   25   72
CONECT   17   18   23
CONECT   18   19   19   73
CONECT   19   20   74
CONECT   20   21   21   22
CONECT   22   23   75
CONECT   23   24   24
CONECT   25   26   27   76
CONECT   26   77
CONECT   27   28   78
CONECT   28   79
CONECT   29   30   31   80
CONECT   30   81
CONECT   31   32   33   82
CONECT   32   83
CONECT   33   34   84
CONECT   34   35   85
CONECT   35   36   36   37
CONECT   37   38   38   86
CONECT   38   39   87
CONECT   39   40   88   89
CONECT   40   41   90   91
CONECT   41   42   92   93
CONECT   42   43   94   95
CONECT   43   44   96   97
CONECT   44   45   98   99
CONECT   45   46  100  101
CONECT   46   47  102  103
CONECT   47   48  104  105
CONECT   48   49   50  106
CONECT   49  107  108  109
CONECT   50  110  111  112
CONECT   51   52
CONECT   52   53   55  113
CONECT   53   54  114  115
CONECT   54  116
CONECT   55   56   57  117
CONECT   56  118
CONECT   57   58  119
CONECT   58  120
END

HMDB0259327
     RDKit          3D
tunicamycin A
120123  0  0  0  0  0  0  0  0999 V2000
   -1.8537   -3.2585   -5.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.2833   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.3116   -4.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -1.3559   -3.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.3722   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.3247   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    0.0531   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.8053    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -0.1312    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.0567    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.7216    2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.1258    3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    2.7869    4.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.9791    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    1.4784    3.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.7664    4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.3744    3.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.2107    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4171   -0.5777    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5277   -0.3293    2.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562   -0.6680    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4605    0.2618    4.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    0.6066    4.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609    1.1576    5.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.4307    4.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.4680    3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    0.1348    4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.8529    4.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.8408    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.5146    2.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.6124    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.6568    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.4055    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -1.7327   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -2.9862   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.9591   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -3.2822   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -2.3480   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.6850   -3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.5624   -3.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -1.2574   -3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -0.6922   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.6217   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.2747    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -0.0525    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.2535    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    2.3741    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    2.4283    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    3.5888    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.7254   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.6432   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    0.8453   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.9846   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    1.5302   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    1.3014   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.6971   -4.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.9937   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.8861   -4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -3.3364   -6.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -4.2763   -5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.8952   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3811   -4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -0.5665   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -1.2672   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.6040    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8770    3.3299    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    2.2012    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992    1.5426    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    3.2276    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    4.4303    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    3.8460    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6763    2.2551   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    2.2820   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6437    2.1297   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1066    0.5310   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enimidate	Generator

Chemical Formula

C₃₈H₆₂N₄O₁₆

Average Molecular Weight

830.926

Monoisotopic Molecular Weight

830.416081932

IUPAC Name

N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-13-methyltetradec-2-enamide

Traditional Name

N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-13-methyltetradec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

InChI Identifier

InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)

InChI Key

MEYZYGMYMLNUHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Oxane
Pyrimidine
Heteroaromatic compound
Oxolane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.37 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	200.26 m³·mol⁻¹	ChemAxon
Polarizability	86.57 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]+	267.369	30932474
DeepCCS	[M-H]-	265.545	30932474
DeepCCS	[M-2H]-	298.786	30932474
DeepCCS	[M+Na]+	272.975	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tunicamycin A	CC(C)CCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O	6173.3	Standard polar	33892256
tunicamycin A	CC(C)CCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O	4134.4	Standard non polar	33892256
tunicamycin A	CC(C)CCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O	6744.2	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tunicamycin A (HMDB0259327)

MOL for HMDB0259327 (Tunicamycin A)

3D MOL for HMDB0259327 (Tunicamycin A)

3D SDF for HMDB0259327 (Tunicamycin A)

3D-SDF for HMDB0259327 (Tunicamycin A)

PDB for HMDB0259327 (Tunicamycin A)

3D PDB for HMDB0259327 (Tunicamycin A)

SMILES for HMDB0259327 (Tunicamycin A)

INCHI for HMDB0259327 (Tunicamycin A)

Structure for HMDB0259327 (Tunicamycin A)

3D Structure for HMDB0259327 (Tunicamycin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

NMR Spectra