Showing metabocard for 3-Oxohexanoyl-CoA (MMDBc0029744)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:51 UTC
Update Date2022-08-31 17:16:34 UTC
Metabolite IDMMDBc0029744
Metabolite Identification
Common Name3-Oxohexanoyl-CoA
Description3-Oxohexanoyl-CoA is an intermediate in Fatty acid elongation. 3-Oxohexanoyl-CoA is the 3rd to last step in the synthesis of Hexanoyl-CoA and is converted from Butanoyl-CoA via the enzyme acetyl-CoA acyltransferase 2 (EC 2.3.1.16). It is then converted to (S)-Hydroxyhexanoyl-CoA via the 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91ec694238>


  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   18.5891   -3.5432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -4.2346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -4.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -5.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7001   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -3.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7541   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6568   -4.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  2  0  0  0  0
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 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f91ec694238>

HMDB0003943
     RDKit          3D
3-Oxohexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   12.7821   -0.9549    4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.5030    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.5777    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -2.1514    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -2.5573    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.1907   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -2.8786   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -4.1233   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.2524   -1.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.5072   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.3826   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    1.7610   -1.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    2.1930   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3808   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.6072   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.8553   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.0113   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    3.1446   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.0038   -2.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.3730   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.8668   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8654    0.1681   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.7215   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.2985   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.5035    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2041    1.0663 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -1.7615   -1.3001   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8377    0.1601   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8092    1.3032    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7995    1.7988   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013    1.2713    2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6119    0.3226    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651   -1.4179   -0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1747   -0.1172    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314   -1.7790    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014   -0.7799    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832   -2.5139    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285   -2.2214    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431   -0.5875    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -1.1520   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -2.7021   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3343   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -0.2332   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    0.2907   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1409   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    2.4327   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.2744   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    3.8530   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.7139   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5817    1.0792   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 94  1  0
 46 95  1  0
 49 96  1  6
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 51 98  1  6
 55 99  1  0
 56100  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91ec694238>


  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   18.5891   -3.5432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -4.2346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -4.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -5.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -3.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189   -3.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6616   -3.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271   -4.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8483   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7541   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -7.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -9.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6568   -4.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -4.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -5.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7968   -4.8653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0104   -5.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651   -4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -5.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3423   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7636   -3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1850   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8532   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 22 54  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029744

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
NFOYYXQAVVYWKV-ZOGSZLKASA-N

> <FORMULA>
C27H44N7O18P3S

> <MOLECULAR_WEIGHT>
879.661

> <EXACT_MASS>
879.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81917925023127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.608252392557021

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156169667

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623291795

> <JCHEM_PKA_STRONGEST_BASIC>
4.9460418933053205

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
191.33110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91ec694238>

HMDB0003943
     RDKit          3D
3-Oxohexanoyl-CoA
100102  0  0  0  0  0  0  0  0999 V2000
   12.7821   -0.9549    4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.5030    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.5777    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -2.1514    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -2.5573    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.1907   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -2.8786   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -4.1233   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.2524   -1.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.5072   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.3826   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    1.7610   -1.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330    2.1930   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3808   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    3.6072   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.8553   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.0113   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    3.1446   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.0038   -2.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    2.3730   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.8668   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.9083   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1681   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.7215   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.2985   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.5035    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2041    1.0663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6887   -0.9576    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.3001   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.9290    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.8644    0.4829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1461    2.2694    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.1893   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.1049    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832    0.5084    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.3762    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3865    0.3054    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3355   -0.6420    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5502   -0.0746    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377    0.1601   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    0.6996   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5925    0.8170    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8092    1.3032    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7995    1.7988   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013    1.2713    2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0558    0.7922    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820    0.3260    2.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6119    0.3226    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651   -1.4179   -0.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2264   -2.6312   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449   -1.6082    0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3805   -2.7706    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -3.9403    1.0981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9933   -5.2355    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -4.2298    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.5886   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -0.6518    5.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747   -0.1172    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314   -1.7790    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014   -0.7799    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832   -2.5139    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285   -2.2214    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431   -0.5875    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -1.1520   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -2.7021   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3343   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -0.2332   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    0.2907   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1409   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    2.4327   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.2744   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    3.8530   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.7139   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    4.9084   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    2.3335   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5327   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    2.9939   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.9220   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.2720   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    0.4828   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.3045   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    1.0792   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.3494   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.6892   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.7920   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.9853   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.8331   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    1.4823    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343    0.7680   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.6665    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.3429    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2134   -0.0334   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6784    2.5960   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397    1.3465   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3292    0.8183    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4604   -0.8565   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848   -2.9981    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.6691   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -3.4386    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -3.8139   -0.0530 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  6 64  1  0
  6 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 20 76  1  0
 21 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 29 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 38 91  1  1
 40 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 49 96  1  6
 50 97  1  0
 51 98  1  6
 55 99  1  0
 56100  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91ec694238>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      34.700  -6.614   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0       9.916  -5.996   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      14.721  -7.905   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      17.375  -7.631   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      10.818 -10.622   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.884  -7.138   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.910  -9.845   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.474  -8.808   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.949  -4.853   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.774  -4.963   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.969  -7.002   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.059  -7.028   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.781  -8.259   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.625  -9.152   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.998 -10.146   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.819  -6.657   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.003  -6.225   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.746  -9.036   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.929  -6.179   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.235  -5.631   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.264  -8.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.917  -8.500   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.874 -12.559   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       8.874 -15.038   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.083 -12.258   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.750 -14.568   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.083 -16.878   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      25.493  -8.340   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      30.799  -7.791   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.357  -8.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.450  -9.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.821  -9.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.353 -11.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.068  -8.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.417 -13.028   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.773 -13.798   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.417 -14.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.434  -7.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.839  -8.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.028  -7.356   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.083 -15.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.063  -6.579   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.805  -9.391   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.750 -13.028   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.087  -7.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.740  -7.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.146  -8.065   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.393  -7.162   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.046  -6.888   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.452  -7.517   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.106  -7.243   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.353  -6.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.006  -6.066   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.759  -6.968   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.412  -6.694   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.659  -5.791   0.000  0.00  0.00           C+0
CONECT    1   50   51                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15   39                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   48                                                            
CONECT   21   51                                                            
CONECT   22   54                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   41   44                                                       
CONECT   27   41                                                            
CONECT   28   45   46                                                       
CONECT   29   48   49                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   41                                                  
CONECT   38   39   40   42   43                                             
CONECT   39   15   38   45                                                  
CONECT   40   13   38                                                       
CONECT   41   26   27   37                                                  
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   39                                                  
CONECT   46   28   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   29   47                                                  
CONECT   49   29   50                                                       
CONECT   50    1   49                                                       
CONECT   51    1   21   52                                                  
CONECT   52   51   54                                                       
CONECT   53   54   55                                                       
CONECT   54   22   52   53                                                  
CONECT   55   53   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END
Download

3D PDB for #<Metabolite:0x00007f91ec694238>

COMPND    HMDB0003943
HETATM    1  C1  UNL     1      12.782  -0.955   4.227  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.562  -1.503   3.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.836  -1.578   2.023  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.652  -2.151   1.301  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.716  -2.557   1.949  1.00  0.00           O  
HETATM    6  C5  UNL     1      10.694  -2.191  -0.190  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.548  -2.879  -0.794  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.712  -4.123  -0.924  1.00  0.00           O  
HETATM    9  S1  UNL     1       8.025  -2.252  -1.348  1.00  0.00           S  
HETATM   10  C7  UNL     1       7.731  -0.507  -1.197  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.541   0.383  -2.087  1.00  0.00           C  
HETATM   12  N1  UNL     1       8.145   1.761  -1.861  1.00  0.00           N  
HETATM   13  C9  UNL     1       6.833   2.193  -2.159  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.005   1.381  -2.635  1.00  0.00           O  
HETATM   15  C10 UNL     1       6.450   3.607  -1.906  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.050   3.855  -2.353  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.099   3.011  -1.635  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.722   3.145  -1.942  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.420   4.004  -2.839  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.657   2.373  -1.303  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.415   2.867  -1.746  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.654   0.908  -1.552  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.865   0.168  -1.094  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.577   0.721  -3.079  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.407   0.298  -0.940  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.334   0.504   0.432  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.074  -0.204   1.066  1.00  0.00           P  
HETATM   28  O7  UNL     1      -0.689  -0.958   2.303  1.00  0.00           O  
HETATM   29  O8  UNL     1      -1.762  -1.300  -0.040  1.00  0.00           O  
HETATM   30  O9  UNL     1      -2.244   0.929   1.462  1.00  0.00           O  
HETATM   31  P2  UNL     1      -3.607   0.864   0.483  1.00  0.00           P  
HETATM   32  O10 UNL     1      -4.146   2.269   0.323  1.00  0.00           O  
HETATM   33  O11 UNL     1      -3.143   0.189  -0.997  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.836  -0.105   1.103  1.00  0.00           O  
HETATM   35  C18 UNL     1      -6.083   0.508   0.991  1.00  0.00           C  
HETATM   36  C19 UNL     1      -7.185  -0.376   1.532  1.00  0.00           C  
HETATM   37  O13 UNL     1      -8.387   0.305   1.380  1.00  0.00           O  
HETATM   38  C20 UNL     1      -9.335  -0.642   1.013  1.00  0.00           C  
HETATM   39  N3  UNL     1     -10.550  -0.075   0.525  1.00  0.00           N  
HETATM   40  C21 UNL     1     -10.838   0.160  -0.766  1.00  0.00           C  
HETATM   41  N4  UNL     1     -12.069   0.700  -0.883  1.00  0.00           N  
HETATM   42  C22 UNL     1     -12.592   0.817   0.370  1.00  0.00           C  
HETATM   43  C23 UNL     1     -13.809   1.303   0.810  1.00  0.00           C  
HETATM   44  N5  UNL     1     -14.800   1.799  -0.056  1.00  0.00           N  
HETATM   45  N6  UNL     1     -14.001   1.271   2.154  1.00  0.00           N  
HETATM   46  C24 UNL     1     -13.056   0.792   2.993  1.00  0.00           C  
HETATM   47  N7  UNL     1     -11.882   0.326   2.533  1.00  0.00           N  
HETATM   48  C25 UNL     1     -11.612   0.323   1.214  1.00  0.00           C  
HETATM   49  C26 UNL     1      -8.565  -1.418  -0.050  1.00  0.00           C  
HETATM   50  O14 UNL     1      -9.226  -2.631  -0.236  1.00  0.00           O  
HETATM   51  C27 UNL     1      -7.245  -1.608   0.679  1.00  0.00           C  
HETATM   52  O15 UNL     1      -7.381  -2.771   1.427  1.00  0.00           O  
HETATM   53  P3  UNL     1      -6.235  -3.940   1.098  1.00  0.00           P  
HETATM   54  O16 UNL     1      -6.993  -5.235   0.793  1.00  0.00           O  
HETATM   55  O17 UNL     1      -5.345  -4.230   2.498  1.00  0.00           O  
HETATM   56  O18 UNL     1      -5.259  -3.589  -0.218  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.504  -0.652   5.262  1.00  0.00           H  
HETATM   58  H2  UNL     1      13.175  -0.117   3.624  1.00  0.00           H  
HETATM   59  H3  UNL     1      13.531  -1.779   4.277  1.00  0.00           H  
HETATM   60  H4  UNL     1      10.701  -0.780   3.614  1.00  0.00           H  
HETATM   61  H5  UNL     1      11.283  -2.514   3.860  1.00  0.00           H  
HETATM   62  H6  UNL     1      12.729  -2.221   1.819  1.00  0.00           H  
HETATM   63  H7  UNL     1      12.043  -0.588   1.572  1.00  0.00           H  
HETATM   64  H8  UNL     1      10.738  -1.152  -0.554  1.00  0.00           H  
HETATM   65  H9  UNL     1      11.654  -2.702  -0.508  1.00  0.00           H  
HETATM   66  H10 UNL     1       6.628  -0.334  -1.342  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.898  -0.233  -0.117  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.618   0.291  -1.894  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.299   0.141  -3.159  1.00  0.00           H  
HETATM   70  H14 UNL     1       8.851   2.433  -1.471  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.116   4.274  -2.509  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.628   3.853  -0.847  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.931   3.714  -3.455  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.799   4.908  -2.075  1.00  0.00           H  
HETATM   75  H19 UNL     1       4.432   2.334  -0.914  1.00  0.00           H  
HETATM   76  H20 UNL     1       1.712   2.533  -0.203  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.405   2.994  -2.725  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.619  -0.922  -1.084  1.00  0.00           H  
HETATM   79  H23 UNL     1       3.673   0.272  -1.842  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.197   0.483  -0.077  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.419   1.305  -3.514  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.582   1.079  -3.377  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.702  -0.349  -3.337  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.503   0.689  -1.421  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.431  -0.792  -1.166  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.097  -1.985  -0.302  1.00  0.00           H  
HETATM   87  H31 UNL     1      -3.368   0.833  -1.702  1.00  0.00           H  
HETATM   88  H32 UNL     1      -6.040   1.482   1.553  1.00  0.00           H  
HETATM   89  H33 UNL     1      -6.234   0.768  -0.068  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.998  -0.667   2.578  1.00  0.00           H  
HETATM   91  H35 UNL     1      -9.463  -1.343   1.864  1.00  0.00           H  
HETATM   92  H36 UNL     1     -10.213  -0.033  -1.625  1.00  0.00           H  
HETATM   93  H37 UNL     1     -14.678   2.596  -0.730  1.00  0.00           H  
HETATM   94  H38 UNL     1     -15.740   1.346  -0.039  1.00  0.00           H  
HETATM   95  H39 UNL     1     -13.329   0.818   4.042  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.460  -0.857  -1.002  1.00  0.00           H  
HETATM   97  H41 UNL     1      -9.585  -2.998   0.587  1.00  0.00           H  
HETATM   98  H42 UNL     1      -6.376  -1.669  -0.030  1.00  0.00           H  
HETATM   99  H43 UNL     1      -5.406  -3.439   3.122  1.00  0.00           H  
HETATM  100  H44 UNL     1      -4.294  -3.814  -0.053  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5    5    6
CONECT    6    7   64   65
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70
CONECT   13   14   14   15
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75
CONECT   18   19   19   20
CONECT   20   21   22   76
CONECT   21   77
CONECT   22   23   24   25
CONECT   23   78   79   80
CONECT   24   81   82   83
CONECT   25   26   84   85
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   86
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   87
CONECT   34   35
CONECT   35   36   88   89
CONECT   36   37   51   90
CONECT   37   38
CONECT   38   39   49   91
CONECT   39   40   48
CONECT   40   41   41   92
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   93   94
CONECT   45   46   46
CONECT   46   47   95
CONECT   47   48   48
CONECT   49   50   51   96
CONECT   50   97
CONECT   51   52   98
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55   99
CONECT   56  100
END
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SMILES for #<Metabolite:0x00007f91ec694238>

CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00007f91ec694238>

InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1
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Synonyms
ValueSource
3-Ketohexanoyl coa.HMDB
3-Ketohexanoyl coenzyme A.HMDB
3-Oxohexanoyl-coenzyme AHMDB
Ketohexanoyl-CoAHMDB
Ketohexanoyl-coenzyme AHMDB
Molecular FormulaC27H44N7O18P3S
Average Mass879.661
Monoisotopic Mass879.167637865
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number19774-86-8
SMILES
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1
InChI KeyNFOYYXQAVVYWKV-ZOGSZLKASA-N