Showing metabocard for (2E)-Tetracosenoyl-CoA (MMDBc0057182)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-09 19:26:41 UTC
Update Date2022-11-09 19:26:41 UTC
Metabolite IDMMDBc0057182
Metabolite Identification
Common Name(2E)-Tetracosenoyl-CoA
Description(2E)-lignocerenoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms (2E)-lignocerenoyl-CoA is a very strong basic compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb520be570>


  Mrv1652305171800502D          

 73 75  0  0  0  0            999 V2000
   14.9789   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6934   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1223   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb520be570>

HMDB0062231
     RDKit          3D
(2E)-Tetracosenoyl-CoA
153155  0  0  0  0  0  0  0  0999 V2000
   17.6499   -0.1390    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3217    0.0914    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -0.8481    2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8756   -2.2859    2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9360   -2.8112    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1872   -2.4420   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1215   -3.0619   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240   -2.7870   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0236   -1.4438   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8498   -0.3181   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139    0.9643   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2090    1.3997   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    1.6345   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2003    2.1805   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4442    2.4132   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746    1.1457   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0326    0.8480   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    1.2321   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8322    1.4016    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0802    0.0908    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.8435    3.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7643    0.0770    1.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7818   -0.6440    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   -1.8634    2.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5081   -1.9550    2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4056   -2.9992    2.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0848   -4.2408    2.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6351   -2.7639    1.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9419   -1.5776    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0678   -0.5701    1.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8269   -0.7481    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1396    1.6567   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4433    1.3821   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1317    0.8626   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6753   -0.4114   -1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9195   -0.8221   -2.8529 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.0986   -2.0347   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5568   -1.2043   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4801    0.5005   -3.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4599    0.4763    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5868    0.0724   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5010    0.3829    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    1.1096    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6323   -0.6361    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049   -0.5226    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126   -2.7551    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9161   -2.7503    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9047   -3.9571    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fdb520be570>


  Mrv1652305171800502D          

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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 53 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 66 51  1  0  0  0  0
 63 54  1  0  0  0  0
 63 57  1  0  0  0  0
 70 30  1  0  0  0  0
 71 34  1  0  0  0  0
 72 68  1  0  0  0  0
 73 68  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057182

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)

> <INCHI_KEY>
UVJKZCSQLMWPMV-UHFFFAOYSA-N

> <FORMULA>
C45H80N7O17P3S

> <MOLECULAR_WEIGHT>
1116.15

> <EXACT_MASS>
1115.454426312

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
118.19669268314892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.648354931523099

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862538653223098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191391536460024

> <JCHEM_PKA_STRONGEST_BASIC>
6.412266322548324

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
275.59259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb520be570>

HMDB0062231
     RDKit          3D
(2E)-Tetracosenoyl-CoA
153155  0  0  0  0  0  0  0  0999 V2000
   17.6499   -0.1390    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3217    0.0914    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -0.8481    2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8756   -2.2859    2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9360   -2.8112    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1872   -2.4420   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1215   -3.0619   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240   -2.7870   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0236   -1.4438   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8498   -0.3181   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139    0.9643   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2090    1.3997   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    1.6345   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2003    2.1805   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4442    2.4132   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746    1.1457   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.1863   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326    0.8480   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    1.2321   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.0388    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    0.5789    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.4016    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.2017    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.0908    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.8435    3.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -0.0088    3.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.3454    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.2304    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.1292    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.2531    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.8942   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.4705    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    1.1814    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    0.3508    1.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736   -0.8006    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390   -1.8114    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -1.1587    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683   -1.7532    1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    0.1509    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    0.7513   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1520    1.0489    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2712   -0.0233   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394   -0.8878   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7931   -0.9992   -2.0926 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8605   -2.3422   -2.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9590   -0.9017   -0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9230    0.2374   -3.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1074    1.3715   -2.8644 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5272    2.4792   -1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6424    2.1051   -4.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3928    0.6973   -2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7702    1.4805   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9280    0.8667   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2838    1.6553    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6735    1.4130    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7643    0.0770    1.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7818   -0.6440    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   -1.8634    2.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5081   -1.9550    2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4056   -2.9992    2.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0848   -4.2408    2.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6351   -2.7639    1.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9419   -1.5776    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0678   -0.5701    1.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8269   -0.7481    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1396    1.6567   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4433    1.3821   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1317    0.8626   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6753   -0.4114   -1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9195   -0.8221   -2.8529 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.0986   -2.0347   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5568   -1.2043   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4801    0.5005   -3.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9877   -1.2014    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4599    0.4763    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5868    0.0724   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5010    0.3829    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    1.1096    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6323   -0.6361    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049   -0.5226    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126   -2.7551    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9161   -2.7503    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9047   -3.9571    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -2.5577    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676   -3.0220   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4293   -1.4419   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -4.1737   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1481   -2.7314   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493   -3.1671   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5429   -3.5361   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -1.1943   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0662   -1.5315   -4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4464    0.0096   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9182   -0.5044   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3469    1.7230   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8841    0.7139   -4.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    2.3689   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839    0.6175   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.7199   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2559    2.3660   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3739    3.1996   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762    1.6055   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    3.0323   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586    3.0272   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    1.3740    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    0.6539    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050   -0.6799   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757   -0.1466   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    0.1059   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760    1.7342   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6063    2.0379    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.6652   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576   -0.6081    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -0.5935    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -0.3001    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.2256    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    2.3327    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.0069    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.2754    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    1.5234    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    2.1703    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0819    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.8008    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.2642    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.8839   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    2.1586    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.6337    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.0768    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -1.8004    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -2.6895    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    1.7440   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    0.8581   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.0849   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    1.9936    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    0.5214    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2114    1.3452    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185   -0.3644    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6700    0.9382   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4321   -1.7879   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8990    2.1641   -4.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0660    2.5070   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9240    1.5693   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6771   -0.1611    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0081    2.1822    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7693   -0.2598    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5704   -4.2952    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3815   -5.1134    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9724   -1.4976    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9355    2.7317   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5812    1.1454   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9407    1.3418   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9898   -0.4235   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3131    0.8941   -4.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 70 73  1  0
 68 53  1  0
 65 56  1  0
 65 59  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  6 86  1  0
  7 87  1  0
  7 88  1  0
  8 89  1  0
  8 90  1  0
  9 91  1  0
  9 92  1  0
 10 93  1  0
 10 94  1  0
 11 95  1  0
 11 96  1  0
 12 97  1  0
 12 98  1  0
 13 99  1  0
 13100  1  0
 14101  1  0
 14102  1  0
 15103  1  0
 15104  1  0
 16105  1  0
 16106  1  0
 17107  1  0
 17108  1  0
 18109  1  0
 18110  1  0
 19111  1  0
 19112  1  0
 20113  1  0
 20114  1  0
 21115  1  0
 21116  1  0
 22117  1  0
 23118  1  0
 27119  1  0
 27120  1  0
 28121  1  0
 28122  1  0
 31123  1  0
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 33126  1  0
 33127  1  0
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 37129  1  0
 38130  1  0
 40131  1  0
 40132  1  0
 40133  1  0
 41134  1  0
 41135  1  0
 41136  1  0
 42137  1  0
 42138  1  0
 46139  1  0
 50140  1  0
 52141  1  0
 52142  1  0
 53143  1  0
 55144  1  0
 57145  1  0
 61146  1  0
 61147  1  0
 63148  1  0
 66149  1  0
 67150  1  0
 68151  1  0
 72152  1  0
 73153  1  0
M  END
Download

PDB for #<Metabolite:0x00007fdb520be570>

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      27.961 -14.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.294 -13.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.628 -14.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.962 -13.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.295 -14.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.629 -13.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.963 -14.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.296 -13.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.630 -14.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.964 -13.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.297 -14.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.631 -13.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.965 -14.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.298 -13.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.632 -14.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.966 -13.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.299 -14.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.633 -13.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.967 -14.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.301 -13.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.634 -14.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.968 -13.286   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.627 -13.286   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.293 -14.056   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.293 -15.596   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      23.960 -13.286   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      22.626 -14.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.292 -13.286   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      19.959 -14.056   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.625 -13.286   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.291 -14.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.958 -13.286   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.624 -14.056   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.290 -13.286   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.956 -14.056   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.623 -13.286   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.956 -15.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.416 -15.596   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.496 -15.596   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.956 -17.136   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.623 -17.906   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      10.623 -19.446   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0       9.083 -19.446   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.163 -19.446   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.623 -20.986   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0       9.289 -21.756   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0       8.519 -20.422   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.059 -23.090   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.955 -22.526   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.955 -24.066   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.622 -24.836   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.461 -26.367   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.954 -26.688   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.328 -28.094   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.098 -29.428   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       4.068 -30.573   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       2.661 -29.946   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.254 -30.573   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       1.093 -32.104   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       0.008 -29.667   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.169 -28.136   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       1.576 -27.509   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       2.822 -28.415   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.184 -25.354   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.653 -25.193   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.215 -24.209   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.895 -22.703   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0       6.039 -21.673   0.000  0.00  0.00           P+0
HETATM   69  O   UNK     0       7.070 -22.817   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.625 -11.746   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.290 -11.746   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.009 -20.528   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       7.184 -20.642   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   70                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   71                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   66                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   64                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   54   57                                                  
CONECT   64   53   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   51                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   72   73                                             
CONECT   69   68                                                            
CONECT   70   30                                                            
CONECT   71   34                                                            
CONECT   72   68                                                            
CONECT   73   68                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for #<Metabolite:0x00007fdb520be570>

COMPND    HMDB0062231
HETATM    1  C1  UNL     1      17.650  -0.139   0.867  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.322   0.091   1.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.949  -0.848   2.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.876  -2.286   2.363  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.936  -2.811   1.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.187  -2.442  -0.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.122  -3.062  -0.963  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.224  -2.787  -2.394  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.024  -1.444  -2.958  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.850  -0.318  -2.464  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.614   0.964  -3.267  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.209   1.400  -3.232  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.612   1.635  -1.875  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.200   2.180  -2.093  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.444   2.413  -0.837  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.175   1.146  -0.050  1.00  0.00           C  
HETATM   17  C17 UNL     1       9.341   0.186  -0.896  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.033   0.848  -1.284  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.190   1.232  -0.105  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.746   0.039   0.695  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.965   0.579   1.906  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.832   1.402   1.580  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.584   1.202   1.887  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.080   0.091   2.623  1.00  0.00           C  
HETATM   25  O1  UNL     1       3.770  -0.843   3.043  1.00  0.00           O  
HETATM   26  S1  UNL     1       1.310  -0.009   3.005  1.00  0.00           S  
HETATM   27  C25 UNL     1       0.417   1.345   2.238  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.194   1.230   0.775  1.00  0.00           C  
HETATM   29  N1  UNL     1      -0.655   0.129   0.375  1.00  0.00           N  
HETATM   30  C27 UNL     1      -1.953   0.253   0.400  1.00  0.00           C  
HETATM   31  O2  UNL     1      -2.658  -0.894  -0.016  1.00  0.00           O  
HETATM   32  C28 UNL     1      -2.649   1.470   0.819  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.636   1.181   1.955  1.00  0.00           C  
HETATM   34  N2  UNL     1      -4.655   0.351   1.534  1.00  0.00           N  
HETATM   35  C30 UNL     1      -5.074  -0.801   1.596  1.00  0.00           C  
HETATM   36  O3  UNL     1      -4.439  -1.811   2.299  1.00  0.00           O  
HETATM   37  C31 UNL     1      -6.351  -1.159   0.876  1.00  0.00           C  
HETATM   38  O4  UNL     1      -7.268  -1.753   1.752  1.00  0.00           O  
HETATM   39  C32 UNL     1      -6.941   0.151   0.342  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.939   0.751  -0.598  1.00  0.00           C  
HETATM   41  C34 UNL     1      -7.152   1.049   1.566  1.00  0.00           C  
HETATM   42  C35 UNL     1      -8.271  -0.023  -0.312  1.00  0.00           C  
HETATM   43  O5  UNL     1      -8.239  -0.888  -1.408  1.00  0.00           O  
HETATM   44  P1  UNL     1      -9.793  -0.999  -2.093  1.00  0.00           P  
HETATM   45  O6  UNL     1      -9.861  -2.342  -2.797  1.00  0.00           O  
HETATM   46  O7  UNL     1     -10.959  -0.902  -0.880  1.00  0.00           O  
HETATM   47  O8  UNL     1      -9.923   0.237  -3.222  1.00  0.00           O  
HETATM   48  P2  UNL     1     -11.107   1.372  -2.864  1.00  0.00           P  
HETATM   49  O9  UNL     1     -10.527   2.479  -1.981  1.00  0.00           O  
HETATM   50  O10 UNL     1     -11.642   2.105  -4.305  1.00  0.00           O  
HETATM   51  O11 UNL     1     -12.393   0.697  -2.020  1.00  0.00           O  
HETATM   52  C36 UNL     1     -12.770   1.481  -0.934  1.00  0.00           C  
HETATM   53  C37 UNL     1     -13.928   0.867  -0.188  1.00  0.00           C  
HETATM   54  O12 UNL     1     -14.284   1.655   0.921  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.673   1.413   1.100  1.00  0.00           C  
HETATM   56  N3  UNL     1     -15.764   0.077   1.590  1.00  0.00           N  
HETATM   57  C39 UNL     1     -14.782  -0.644   2.212  1.00  0.00           C  
HETATM   58  N4  UNL     1     -15.223  -1.863   2.539  1.00  0.00           N  
HETATM   59  C40 UNL     1     -16.508  -1.955   2.133  1.00  0.00           C  
HETATM   60  C41 UNL     1     -17.406  -2.999   2.241  1.00  0.00           C  
HETATM   61  N5  UNL     1     -17.085  -4.241   2.840  1.00  0.00           N  
HETATM   62  N6  UNL     1     -18.635  -2.764   1.731  1.00  0.00           N  
HETATM   63  C42 UNL     1     -18.942  -1.578   1.159  1.00  0.00           C  
HETATM   64  N7  UNL     1     -18.068  -0.570   1.058  1.00  0.00           N  
HETATM   65  C43 UNL     1     -16.827  -0.748   1.549  1.00  0.00           C  
HETATM   66  C44 UNL     1     -16.140   1.657  -0.292  1.00  0.00           C  
HETATM   67  O13 UNL     1     -17.443   1.382  -0.569  1.00  0.00           O  
HETATM   68  C45 UNL     1     -15.132   0.863  -1.102  1.00  0.00           C  
HETATM   69  O14 UNL     1     -15.675  -0.411  -1.247  1.00  0.00           O  
HETATM   70  P3  UNL     1     -15.919  -0.822  -2.853  1.00  0.00           P  
HETATM   71  O15 UNL     1     -15.099  -2.035  -3.212  1.00  0.00           O  
HETATM   72  O16 UNL     1     -17.557  -1.204  -3.119  1.00  0.00           O  
HETATM   73  O17 UNL     1     -15.480   0.501  -3.843  1.00  0.00           O  
HETATM   74  H1  UNL     1      17.988  -1.201   0.943  1.00  0.00           H  
HETATM   75  H2  UNL     1      18.460   0.476   1.298  1.00  0.00           H  
HETATM   76  H3  UNL     1      17.587   0.072  -0.236  1.00  0.00           H  
HETATM   77  H4  UNL     1      15.501   0.383   0.867  1.00  0.00           H  
HETATM   78  H5  UNL     1      16.500   1.110   2.090  1.00  0.00           H  
HETATM   79  H6  UNL     1      16.632  -0.636   3.481  1.00  0.00           H  
HETATM   80  H7  UNL     1      14.905  -0.523   2.937  1.00  0.00           H  
HETATM   81  H8  UNL     1      15.613  -2.755   3.386  1.00  0.00           H  
HETATM   82  H9  UNL     1      16.916  -2.750   2.214  1.00  0.00           H  
HETATM   83  H10 UNL     1      14.905  -3.957   1.411  1.00  0.00           H  
HETATM   84  H11 UNL     1      13.863  -2.558   1.625  1.00  0.00           H  
HETATM   85  H12 UNL     1      16.168  -3.022  -0.313  1.00  0.00           H  
HETATM   86  H13 UNL     1      15.429  -1.442  -0.278  1.00  0.00           H  
HETATM   87  H14 UNL     1      14.143  -4.174  -0.750  1.00  0.00           H  
HETATM   88  H15 UNL     1      13.148  -2.731  -0.501  1.00  0.00           H  
HETATM   89  H16 UNL     1      15.249  -3.167  -2.758  1.00  0.00           H  
HETATM   90  H17 UNL     1      13.543  -3.536  -2.947  1.00  0.00           H  
HETATM   91  H18 UNL     1      12.914  -1.194  -2.799  1.00  0.00           H  
HETATM   92  H19 UNL     1      14.066  -1.532  -4.094  1.00  0.00           H  
HETATM   93  H20 UNL     1      14.446   0.010  -1.435  1.00  0.00           H  
HETATM   94  H21 UNL     1      15.918  -0.504  -2.451  1.00  0.00           H  
HETATM   95  H22 UNL     1      15.347   1.723  -2.938  1.00  0.00           H  
HETATM   96  H23 UNL     1      14.884   0.714  -4.317  1.00  0.00           H  
HETATM   97  H24 UNL     1      13.124   2.369  -3.795  1.00  0.00           H  
HETATM   98  H25 UNL     1      12.584   0.618  -3.726  1.00  0.00           H  
HETATM   99  H26 UNL     1      12.584   0.720  -1.246  1.00  0.00           H  
HETATM  100  H27 UNL     1      13.256   2.366  -1.348  1.00  0.00           H  
HETATM  101  H28 UNL     1      11.374   3.200  -2.549  1.00  0.00           H  
HETATM  102  H29 UNL     1      10.676   1.605  -2.856  1.00  0.00           H  
HETATM  103  H30 UNL     1      11.109   3.032  -0.164  1.00  0.00           H  
HETATM  104  H31 UNL     1       9.559   3.027  -1.021  1.00  0.00           H  
HETATM  105  H32 UNL     1       9.662   1.374   0.878  1.00  0.00           H  
HETATM  106  H33 UNL     1      11.130   0.654   0.158  1.00  0.00           H  
HETATM  107  H34 UNL     1       9.105  -0.680  -0.259  1.00  0.00           H  
HETATM  108  H35 UNL     1       9.876  -0.147  -1.777  1.00  0.00           H  
HETATM  109  H36 UNL     1       7.476   0.106  -1.886  1.00  0.00           H  
HETATM  110  H37 UNL     1       8.176   1.734  -1.926  1.00  0.00           H  
HETATM  111  H38 UNL     1       7.606   2.038   0.514  1.00  0.00           H  
HETATM  112  H39 UNL     1       6.242   1.665  -0.544  1.00  0.00           H  
HETATM  113  H40 UNL     1       7.558  -0.608   1.033  1.00  0.00           H  
HETATM  114  H41 UNL     1       6.026  -0.594   0.119  1.00  0.00           H  
HETATM  115  H42 UNL     1       5.811  -0.300   2.551  1.00  0.00           H  
HETATM  116  H43 UNL     1       6.767   1.226   2.433  1.00  0.00           H  
HETATM  117  H44 UNL     1       5.094   2.333   0.983  1.00  0.00           H  
HETATM  118  H45 UNL     1       2.873   2.007   1.550  1.00  0.00           H  
HETATM  119  H46 UNL     1       1.042   2.275   2.404  1.00  0.00           H  
HETATM  120  H47 UNL     1      -0.523   1.523   2.811  1.00  0.00           H  
HETATM  121  H48 UNL     1      -0.213   2.170   0.374  1.00  0.00           H  
HETATM  122  H49 UNL     1       1.221   1.082   0.291  1.00  0.00           H  
HETATM  123  H50 UNL     1      -2.306  -1.801   0.264  1.00  0.00           H  
HETATM  124  H51 UNL     1      -1.973   2.264   1.152  1.00  0.00           H  
HETATM  125  H52 UNL     1      -3.272   1.884  -0.052  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.975   2.159   2.389  1.00  0.00           H  
HETATM  127  H54 UNL     1      -3.006   0.634   2.728  1.00  0.00           H  
HETATM  128  H55 UNL     1      -4.699  -2.077   3.236  1.00  0.00           H  
HETATM  129  H56 UNL     1      -6.119  -1.800   0.012  1.00  0.00           H  
HETATM  130  H57 UNL     1      -7.410  -2.689   1.536  1.00  0.00           H  
HETATM  131  H58 UNL     1      -5.671   1.744  -0.231  1.00  0.00           H  
HETATM  132  H59 UNL     1      -6.436   0.858  -1.603  1.00  0.00           H  
HETATM  133  H60 UNL     1      -5.072   0.085  -0.778  1.00  0.00           H  
HETATM  134  H61 UNL     1      -6.550   1.994   1.447  1.00  0.00           H  
HETATM  135  H62 UNL     1      -6.897   0.521   2.515  1.00  0.00           H  
HETATM  136  H63 UNL     1      -8.211   1.345   1.673  1.00  0.00           H  
HETATM  137  H64 UNL     1      -9.018  -0.364   0.449  1.00  0.00           H  
HETATM  138  H65 UNL     1      -8.670   0.938  -0.699  1.00  0.00           H  
HETATM  139  H66 UNL     1     -11.432  -1.788  -0.820  1.00  0.00           H  
HETATM  140  H67 UNL     1     -10.899   2.164  -4.972  1.00  0.00           H  
HETATM  141  H68 UNL     1     -13.066   2.507  -1.302  1.00  0.00           H  
HETATM  142  H69 UNL     1     -11.924   1.569  -0.249  1.00  0.00           H  
HETATM  143  H70 UNL     1     -13.677  -0.161   0.049  1.00  0.00           H  
HETATM  144  H71 UNL     1     -16.008   2.182   1.826  1.00  0.00           H  
HETATM  145  H72 UNL     1     -13.769  -0.260   2.418  1.00  0.00           H  
HETATM  146  H73 UNL     1     -16.570  -4.295   3.726  1.00  0.00           H  
HETATM  147  H74 UNL     1     -17.382  -5.113   2.365  1.00  0.00           H  
HETATM  148  H75 UNL     1     -19.972  -1.498   0.777  1.00  0.00           H  
HETATM  149  H76 UNL     1     -15.935   2.732  -0.518  1.00  0.00           H  
HETATM  150  H77 UNL     1     -17.581   1.145  -1.519  1.00  0.00           H  
HETATM  151  H78 UNL     1     -14.941   1.342  -2.081  1.00  0.00           H  
HETATM  152  H79 UNL     1     -17.990  -0.424  -3.587  1.00  0.00           H  
HETATM  153  H80 UNL     1     -16.313   0.894  -4.241  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7   85   86
CONECT    7    8   87   88
CONECT    8    9   89   90
CONECT    9   10   91   92
CONECT   10   11   93   94
CONECT   11   12   95   96
CONECT   12   13   97   98
CONECT   13   14   99  100
CONECT   14   15  101  102
CONECT   15   16  103  104
CONECT   16   17  105  106
CONECT   17   18  107  108
CONECT   18   19  109  110
CONECT   19   20  111  112
CONECT   20   21  113  114
CONECT   21   22  115  116
CONECT   22   23   23  117
CONECT   23   24  118
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  119  120
CONECT   28   29  121  122
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  123
CONECT   32   33  124  125
CONECT   33   34  126  127
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  128
CONECT   37   38   39  129
CONECT   38  130
CONECT   39   40   41   42
CONECT   40  131  132  133
CONECT   41  134  135  136
CONECT   42   43  137  138
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  139
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  140
CONECT   51   52
CONECT   52   53  141  142
CONECT   53   54   68  143
CONECT   54   55
CONECT   55   56   66  144
CONECT   56   57   65
CONECT   57   58   58  145
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  146  147
CONECT   62   63   63
CONECT   63   64  148
CONECT   64   65   65
CONECT   66   67   68  149
CONECT   67  150
CONECT   68   69  151
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  152
CONECT   73  153
END
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SMILES for #<Metabolite:0x00007fdb520be570>

CCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00007fdb520be570>

InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
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Synonyms
ValueSource
(e)-2-Tetracosenoyl-CoA(4-)HMDB
(e)-2-Tetracosenoyl-coenzyme A(4-)HMDB
trans-2-Tetracosenoyl-coenzyme A(4-)HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acidHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulphanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphateHMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulphanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acidHMDB
Molecular FormulaC45H80N7O17P3S
Average Mass1116.15
Monoisotopic Mass1115.454426312
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetracos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
InChI KeyUVJKZCSQLMWPMV-UHFFFAOYSA-N