Showing metabocard for 3-oxotetracosanoyl-CoA (MMDBc0033109)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:35:09 UTC
Update Date2024-04-30 20:00:24 UTC
Metabolite IDMMDBc0033109
Metabolite Identification
Common Name3-oxotetracosanoyl-CoA
Description3-Oxotetracosanoyl-CoA is a coenzyme A derivative of 3-oxotetracosanoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91e6a45450>

Structure #1
  Mrv0541 02241222342D          

 74 76  0  0  0  0            999 V2000
    1.9758   -5.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3084   -4.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -6.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6409   -5.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8959   -6.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2058   -6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0271   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1988   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4560   -7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4560   -5.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7271   -5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5521   -5.6410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3736   -5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9165   -4.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -5.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -6.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -5.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -9.3536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981  -10.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6887   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4032  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6900  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
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 30 24  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
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 31 28  2  0  0  0  0
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 33 36  1  0  0  0  0
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 36 35  1  0  0  0  0
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 41 39  2  0  0  0  0
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 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 69  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91e6a45450>

HMDB0060238
     RDKit          3D
3-Oxotetracosanoyl-CoA
154156  0  0  0  0  0  0  0  0999 V2000
    5.3337   -3.7875    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -4.0683    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -4.7780    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -3.8449    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.4603    3.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -3.4112    3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -3.9026    4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -2.8008    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -3.1762    4.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -4.5050    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -4.4254    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.4516    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -3.9287    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -3.2304    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -3.2002   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.4458   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -5.0355   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -4.1472   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -4.7446   -2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -4.8177   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -3.5217   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.0357   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -3.7520   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.7996   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.7376   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.8738   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.5003   -2.9699 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    1.6441   -4.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    0.9894   -5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.0269   -5.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5250    1.3936   -4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.8949   -4.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.5906   -4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.0050   -3.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.2675   -2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.0111   -3.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    0.8276   -1.2090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3493    1.4147   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.6118   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.1226    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    2.8203   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.7466    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    1.7056    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.7729    2.0347 P   0  0  0  0  0  5  0  0  0  0  0  0
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    0.4836    1.7123    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.6842    3.5796 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9863    0.7813    2.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.2620    5.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    3.3366    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    3.5609    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    4.2392    1.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0014    5.2439    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3970    0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1235    5.9892    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    6.7039   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    6.9731    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    6.4089    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    6.3500    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    6.9437    2.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    5.6897    3.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    5.0865    3.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    5.1457    2.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    5.7921    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    5.9775   -0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4193    5.8904   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.9825    0.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196    4.1491   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    3.9059   -1.0048 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4750    4.7450   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    2.2338   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    4.1993   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -3.7957   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -4.5469    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -2.7739    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -3.1013    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -4.7106    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -5.6530    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -5.1473    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f91e6a45450>

Structure #1
  Mrv0541 02241222342D          

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 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
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 41 39  2  0  0  0  0
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 44 41  1  0  0  0  0
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 46 44  2  0  0  0  0
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 48 50  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
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 61 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 69  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033109

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1

> <INCHI_KEY>
JJSJTIWFKNSCHC-JBKAVQFISA-N

> <FORMULA>
C45H80N7O18P3S

> <MOLECULAR_WEIGHT>
1132.139

> <EXACT_MASS>
1131.449339017

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
117.78170886442629

> <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[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.3939835774396863

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156149257

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
274.14910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-C24-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91e6a45450>

HMDB0060238
     RDKit          3D
3-Oxotetracosanoyl-CoA
154156  0  0  0  0  0  0  0  0999 V2000
    5.3337   -3.7875    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -4.0683    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -4.7780    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -3.8449    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.4603    3.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -3.4112    3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -3.9026    4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -2.8008    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -3.1762    4.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -4.5050    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -4.4254    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.4516    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -3.9287    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -3.2304    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -3.2002   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.4458   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -5.0355   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -4.1472   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -4.7446   -2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -4.8177   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -3.5217   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.0357   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -3.7520   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.7996   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.7376   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.8738   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.5003   -2.9699 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    1.6441   -4.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    0.9894   -5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.0269   -5.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.2279   -5.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    1.3936   -4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.8949   -4.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.5906   -4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.0050   -3.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.2675   -2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.0111   -3.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    0.8276   -1.2090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3493    1.4147   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.6118   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.1226    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    2.8203   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.7466    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    1.7056    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.7729    2.0347 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3072   -0.0573    2.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2568    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.7123    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.6842    3.5796 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9863    0.7813    2.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.2620    5.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    3.3366    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    3.5609    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    4.2392    1.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0014    5.2439    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3970    0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1235    5.9892    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    6.7039   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    6.9731    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    6.4089    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    6.3500    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    6.9437    2.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    5.6897    3.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    5.0865    3.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    5.1457    2.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    5.7921    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    5.9775   -0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4193    5.8904   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.9825    0.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196    4.1491   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    3.9059   -1.0048 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4750    4.7450   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    2.2338   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    4.1993   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -3.7957   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -4.5469    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -2.7739    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -3.1013    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -4.7106    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -5.6530    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -5.1473    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.8967    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -3.5334    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -4.5991    4.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -5.3753    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -3.1200    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -2.5396    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -4.8988    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -3.8758    5.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.5224    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.9059    4.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -3.3468    5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -2.4272    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -4.6615    3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -5.3039    4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -4.2340    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -5.4586    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -2.4640    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -3.2200    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -5.0366    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -3.7630    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -2.1908    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -3.7867    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -2.4346   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -2.7949   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -5.2250   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6012   -5.2968   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -6.0129   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -4.3501   -3.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3029   -5.1952   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1514   -2.8104   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.0026   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.3828   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.1237   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.4749   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.5797   -5.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.7706   -6.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -1.0297   -5.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.7536   -4.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -1.3494   -5.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.6113   -4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.0619   -5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.1992   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -0.1047   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    2.2350   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    2.6631    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    2.6176    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.1700    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    2.6902   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    3.6773   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    3.1202   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.1469   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    0.1651    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.4800    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.4129    5.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    2.6280    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    4.2583    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    3.4633    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    4.3199    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    7.0592   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    7.0075    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    7.4047    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    4.5681    4.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    6.9873    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    6.7482   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    5.5229    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    2.0894   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    3.3895   -3.2121 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  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 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  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 56 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 71 74  1  0
 69 54  1  0
 66 57  1  0
 66 60  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  2 79  1  0
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
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  6 86  1  0
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  8 90  1  0
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 13100  1  0
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 20114  1  0
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 21116  1  0
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 24118  1  0
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 28120  1  0
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 30124  1  0
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 41132  1  0
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 51141  1  0
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 62148  1  0
 64149  1  0
 67150  1  6
 68151  1  0
 69152  1  1
 73153  1  0
 74154  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91e6a45450>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.688  -9.917   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.442  -9.012   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.212 -11.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.196  -9.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.672 -11.381   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.117 -12.627   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.904 -17.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.517 -18.230   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.238 -18.230   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -11.571 -17.460   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.905 -18.230   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.185 -15.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.571 -15.920   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.185 -13.610   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0     -12.852 -13.610   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -11.518 -12.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.851 -11.300   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.955  -9.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.185 -10.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.415  -9.196   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.518 -11.300   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.852 -10.530   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.517 -10.530   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.437 -10.530   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.357 -10.530   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.977  -8.990   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.977 -12.070   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.897  -8.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.897 -12.070   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -5.977 -10.530   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -2.897 -10.530   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      -0.268  -9.441   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.767 -12.627   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.773 -14.167   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.307 -14.167   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       0.767 -14.167   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       0.767 -15.707   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.153  -9.441   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.297 -10.471   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.779  -8.034   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.631  -9.701   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.297 -12.011   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.311  -8.195   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.965 -10.471   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.631 -12.781   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.965 -12.011   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      10.298  -9.701   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      -6.184 -17.460   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      -4.850 -19.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.850 -18.230   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.516 -17.460   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.183 -19.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.183 -18.230   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.849 -17.460   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.485 -18.230   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.819 -17.460   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.152 -18.230   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.486 -17.460   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.820 -18.230   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.153 -17.460   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.487 -18.230   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.487 -19.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.153 -20.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.820 -19.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.486 -20.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.152 -19.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.821 -17.460   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.154 -18.230   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.154 -19.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.821 -20.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.488 -17.460   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.822 -18.230   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.822 -19.770   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.488 -20.540   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   67                                                       
CONECT   62   63   70                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   61   68                                                       
CONECT   68   67   71                                                       
CONECT   69   70   74                                                       
CONECT   70   69   62                                                       
CONECT   71   68   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END
Download

3D PDB for #<Metabolite:0x00007f91e6a45450>

COMPND    HMDB0060238
HETATM    1  C1  UNL     1       5.334  -3.787   0.387  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.131  -4.068   1.678  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.168  -4.778   2.643  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.012  -3.845   2.889  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.914  -4.460   3.746  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.814  -3.411   3.733  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.516  -3.903   4.379  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.483  -2.801   4.031  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.904  -3.176   4.322  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.144  -4.505   3.580  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.749  -4.425   2.169  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.497  -3.452   1.301  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.903  -3.929   1.197  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.815  -3.230   0.275  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.496  -3.200  -1.188  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.182  -4.446  -1.889  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.819  -5.036  -1.726  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.788  -4.147  -2.411  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.436  -4.745  -2.337  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.328  -4.818  -1.086  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.936  -3.522  -0.561  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.997  -3.036  -1.489  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.267  -3.752  -2.485  1.00  0.00           O  
HETATM   24  C23 UNL     1       2.790  -1.800  -1.403  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.141  -0.738  -2.295  1.00  0.00           C  
HETATM   26  O2  UNL     1       0.963  -0.874  -2.444  1.00  0.00           O  
HETATM   27  S1  UNL     1       3.146   0.500  -2.970  1.00  0.00           S  
HETATM   28  C25 UNL     1       2.482   1.644  -4.153  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.223   0.989  -5.481  1.00  0.00           C  
HETATM   30  N1  UNL     1       1.233  -0.027  -5.375  1.00  0.00           N  
HETATM   31  C27 UNL     1      -0.138   0.228  -5.033  1.00  0.00           C  
HETATM   32  O3  UNL     1      -0.525   1.394  -4.836  1.00  0.00           O  
HETATM   33  C28 UNL     1      -1.091  -0.895  -4.908  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.429  -0.591  -4.405  1.00  0.00           C  
HETATM   35  N2  UNL     1      -2.492  -0.005  -3.057  1.00  0.00           N  
HETATM   36  C30 UNL     1      -3.743   0.267  -2.506  1.00  0.00           C  
HETATM   37  O4  UNL     1      -4.760  -0.011  -3.250  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.061   0.828  -1.209  1.00  0.00           C  
HETATM   39  O5  UNL     1      -5.349   1.415  -1.186  1.00  0.00           O  
HETATM   40  C32 UNL     1      -3.099   1.612  -0.424  1.00  0.00           C  
HETATM   41  C33 UNL     1      -3.905   2.123   0.827  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.504   2.820  -1.046  1.00  0.00           C  
HETATM   43  C35 UNL     1      -2.041   0.747   0.325  1.00  0.00           C  
HETATM   44  O6  UNL     1      -1.255   1.706   1.003  1.00  0.00           O  
HETATM   45  P1  UNL     1      -0.206   0.773   2.035  1.00  0.00           P  
HETATM   46  O7  UNL     1      -1.307  -0.057   2.831  1.00  0.00           O  
HETATM   47  O8  UNL     1       0.741  -0.257   1.150  1.00  0.00           O  
HETATM   48  O9  UNL     1       0.484   1.712   3.137  1.00  0.00           O  
HETATM   49  P2  UNL     1       2.081   1.684   3.580  1.00  0.00           P  
HETATM   50  O10 UNL     1       2.986   0.781   2.827  1.00  0.00           O  
HETATM   51  O11 UNL     1       2.124   1.262   5.230  1.00  0.00           O  
HETATM   52  O12 UNL     1       2.551   3.337   3.485  1.00  0.00           O  
HETATM   53  C36 UNL     1       3.573   3.561   2.545  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.883   4.239   1.409  1.00  0.00           C  
HETATM   55  O13 UNL     1       2.001   5.244   1.872  1.00  0.00           O  
HETATM   56  C38 UNL     1       1.396   5.397   0.558  1.00  0.00           C  
HETATM   57  N3  UNL     1       0.124   5.989   0.614  1.00  0.00           N  
HETATM   58  C39 UNL     1      -0.534   6.704  -0.267  1.00  0.00           C  
HETATM   59  N4  UNL     1      -1.771   6.973   0.196  1.00  0.00           N  
HETATM   60  C40 UNL     1      -1.909   6.409   1.422  1.00  0.00           C  
HETATM   61  C41 UNL     1      -2.948   6.350   2.346  1.00  0.00           C  
HETATM   62  N5  UNL     1      -4.203   6.944   2.090  1.00  0.00           N  
HETATM   63  N6  UNL     1      -2.747   5.690   3.485  1.00  0.00           N  
HETATM   64  C42 UNL     1      -1.585   5.087   3.753  1.00  0.00           C  
HETATM   65  N7  UNL     1      -0.571   5.146   2.845  1.00  0.00           N  
HETATM   66  C43 UNL     1      -0.714   5.792   1.688  1.00  0.00           C  
HETATM   67  C44 UNL     1       2.560   5.977  -0.122  1.00  0.00           C  
HETATM   68  O14 UNL     1       2.419   5.890  -1.478  1.00  0.00           O  
HETATM   69  C45 UNL     1       3.674   4.983   0.393  1.00  0.00           C  
HETATM   70  O15 UNL     1       3.920   4.149  -0.687  1.00  0.00           O  
HETATM   71  P3  UNL     1       5.537   3.906  -1.005  1.00  0.00           P  
HETATM   72  O16 UNL     1       6.475   4.745  -0.207  1.00  0.00           O  
HETATM   73  O17 UNL     1       5.865   2.234  -0.774  1.00  0.00           O  
HETATM   74  O18 UNL     1       5.832   4.199  -2.660  1.00  0.00           O  
HETATM   75  H1  UNL     1       5.964  -3.796  -0.514  1.00  0.00           H  
HETATM   76  H2  UNL     1       4.500  -4.547   0.272  1.00  0.00           H  
HETATM   77  H3  UNL     1       4.877  -2.774   0.512  1.00  0.00           H  
HETATM   78  H4  UNL     1       6.453  -3.101   2.053  1.00  0.00           H  
HETATM   79  H5  UNL     1       7.003  -4.711   1.422  1.00  0.00           H  
HETATM   80  H6  UNL     1       4.733  -5.653   2.077  1.00  0.00           H  
HETATM   81  H7  UNL     1       5.685  -5.147   3.517  1.00  0.00           H  
HETATM   82  H8  UNL     1       4.359  -2.897   3.403  1.00  0.00           H  
HETATM   83  H9  UNL     1       3.615  -3.533   1.907  1.00  0.00           H  
HETATM   84  H10 UNL     1       3.293  -4.599   4.786  1.00  0.00           H  
HETATM   85  H11 UNL     1       2.574  -5.375   3.294  1.00  0.00           H  
HETATM   86  H12 UNL     1       1.611  -3.120   2.687  1.00  0.00           H  
HETATM   87  H13 UNL     1       2.117  -2.540   4.373  1.00  0.00           H  
HETATM   88  H14 UNL     1       0.222  -4.899   4.085  1.00  0.00           H  
HETATM   89  H15 UNL     1       0.643  -3.876   5.484  1.00  0.00           H  
HETATM   90  H16 UNL     1      -0.385  -2.522   2.954  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.224  -1.906   4.619  1.00  0.00           H  
HETATM   92  H18 UNL     1      -2.108  -3.347   5.373  1.00  0.00           H  
HETATM   93  H19 UNL     1      -2.559  -2.427   3.891  1.00  0.00           H  
HETATM   94  H20 UNL     1      -3.267  -4.661   3.633  1.00  0.00           H  
HETATM   95  H21 UNL     1      -1.714  -5.304   4.165  1.00  0.00           H  
HETATM   96  H22 UNL     1      -0.662  -4.234   1.998  1.00  0.00           H  
HETATM   97  H23 UNL     1      -1.900  -5.459   1.714  1.00  0.00           H  
HETATM   98  H24 UNL     1      -2.539  -2.464   1.875  1.00  0.00           H  
HETATM   99  H25 UNL     1      -2.029  -3.220   0.334  1.00  0.00           H  
HETATM  100  H26 UNL     1      -4.010  -5.037   1.066  1.00  0.00           H  
HETATM  101  H27 UNL     1      -4.390  -3.763   2.244  1.00  0.00           H  
HETATM  102  H28 UNL     1      -5.107  -2.191   0.626  1.00  0.00           H  
HETATM  103  H29 UNL     1      -5.829  -3.787   0.341  1.00  0.00           H  
HETATM  104  H30 UNL     1      -3.683  -2.435  -1.373  1.00  0.00           H  
HETATM  105  H31 UNL     1      -5.451  -2.795  -1.674  1.00  0.00           H  
HETATM  106  H32 UNL     1      -4.940  -5.225  -1.497  1.00  0.00           H  
HETATM  107  H33 UNL     1      -4.456  -4.398  -2.999  1.00  0.00           H  
HETATM  108  H34 UNL     1      -2.601  -5.297  -0.706  1.00  0.00           H  
HETATM  109  H35 UNL     1      -2.813  -6.013  -2.330  1.00  0.00           H  
HETATM  110  H36 UNL     1      -1.885  -3.121  -2.041  1.00  0.00           H  
HETATM  111  H37 UNL     1      -2.088  -4.105  -3.482  1.00  0.00           H  
HETATM  112  H38 UNL     1       0.208  -4.350  -3.200  1.00  0.00           H  
HETATM  113  H39 UNL     1      -0.565  -5.835  -2.679  1.00  0.00           H  
HETATM  114  H40 UNL     1      -0.303  -5.195  -0.260  1.00  0.00           H  
HETATM  115  H41 UNL     1       1.139  -5.592  -1.208  1.00  0.00           H  
HETATM  116  H42 UNL     1       1.434  -3.815   0.385  1.00  0.00           H  
HETATM  117  H43 UNL     1       0.151  -2.810  -0.356  1.00  0.00           H  
HETATM  118  H44 UNL     1       3.819  -2.003  -1.698  1.00  0.00           H  
HETATM  119  H45 UNL     1       2.813  -1.383  -0.369  1.00  0.00           H  
HETATM  120  H46 UNL     1       1.532   2.124  -3.839  1.00  0.00           H  
HETATM  121  H47 UNL     1       3.225   2.475  -4.363  1.00  0.00           H  
HETATM  122  H48 UNL     1       3.199   0.580  -5.870  1.00  0.00           H  
HETATM  123  H49 UNL     1       1.919   1.771  -6.250  1.00  0.00           H  
HETATM  124  H50 UNL     1       1.541  -1.030  -5.553  1.00  0.00           H  
HETATM  125  H51 UNL     1      -0.603  -1.754  -4.331  1.00  0.00           H  
HETATM  126  H52 UNL     1      -1.121  -1.349  -5.960  1.00  0.00           H  
HETATM  127  H53 UNL     1      -2.929  -1.611  -4.234  1.00  0.00           H  
HETATM  128  H54 UNL     1      -3.070  -0.062  -5.093  1.00  0.00           H  
HETATM  129  H55 UNL     1      -1.613   0.199  -2.585  1.00  0.00           H  
HETATM  130  H56 UNL     1      -4.295  -0.105  -0.483  1.00  0.00           H  
HETATM  131  H57 UNL     1      -5.248   2.235  -1.778  1.00  0.00           H  
HETATM  132  H58 UNL     1      -3.226   2.663   1.507  1.00  0.00           H  
HETATM  133  H59 UNL     1      -4.817   2.618   0.523  1.00  0.00           H  
HETATM  134  H60 UNL     1      -4.187   1.170   1.319  1.00  0.00           H  
HETATM  135  H61 UNL     1      -2.171   2.690  -2.103  1.00  0.00           H  
HETATM  136  H62 UNL     1      -3.225   3.677  -0.960  1.00  0.00           H  
HETATM  137  H63 UNL     1      -1.617   3.120  -0.430  1.00  0.00           H  
HETATM  138  H64 UNL     1      -1.444   0.147  -0.337  1.00  0.00           H  
HETATM  139  H65 UNL     1      -2.646   0.165   1.048  1.00  0.00           H  
HETATM  140  H66 UNL     1       1.568  -0.480   1.601  1.00  0.00           H  
HETATM  141  H67 UNL     1       2.601   0.413   5.337  1.00  0.00           H  
HETATM  142  H68 UNL     1       4.084   2.628   2.325  1.00  0.00           H  
HETATM  143  H69 UNL     1       4.289   4.258   3.010  1.00  0.00           H  
HETATM  144  H70 UNL     1       2.242   3.463   0.858  1.00  0.00           H  
HETATM  145  H71 UNL     1       1.289   4.320   0.156  1.00  0.00           H  
HETATM  146  H72 UNL     1      -0.196   7.059  -1.251  1.00  0.00           H  
HETATM  147  H73 UNL     1      -4.678   7.007   1.167  1.00  0.00           H  
HETATM  148  H74 UNL     1      -4.733   7.405   2.896  1.00  0.00           H  
HETATM  149  H75 UNL     1      -1.443   4.568   4.677  1.00  0.00           H  
HETATM  150  H76 UNL     1       2.850   6.987   0.190  1.00  0.00           H  
HETATM  151  H77 UNL     1       2.365   6.748  -1.943  1.00  0.00           H  
HETATM  152  H78 UNL     1       4.524   5.523   0.781  1.00  0.00           H  
HETATM  153  H79 UNL     1       6.497   2.089  -0.021  1.00  0.00           H  
HETATM  154  H80 UNL     1       5.668   3.390  -3.212  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   78   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6   84   85
CONECT    6    7   86   87
CONECT    7    8   88   89
CONECT    8    9   90   91
CONECT    9   10   92   93
CONECT   10   11   94   95
CONECT   11   12   96   97
CONECT   12   13   98   99
CONECT   13   14  100  101
CONECT   14   15  102  103
CONECT   15   16  104  105
CONECT   16   17  106  107
CONECT   17   18  108  109
CONECT   18   19  110  111
CONECT   19   20  112  113
CONECT   20   21  114  115
CONECT   21   22  116  117
CONECT   22   23   23   24
CONECT   24   25  118  119
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  120  121
CONECT   29   30  122  123
CONECT   30   31  124
CONECT   31   32   32   33
CONECT   33   34  125  126
CONECT   34   35  127  128
CONECT   35   36  129
CONECT   36   37   37   38
CONECT   38   39   40  130
CONECT   39  131
CONECT   40   41   42   43
CONECT   41  132  133  134
CONECT   42  135  136  137
CONECT   43   44  138  139
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  140
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  141
CONECT   52   53
CONECT   53   54  142  143
CONECT   54   55   69  144
CONECT   55   56
CONECT   56   57   67  145
CONECT   57   58   66
CONECT   58   59   59  146
CONECT   59   60
CONECT   60   61   61   66
CONECT   61   62   63
CONECT   62  147  148
CONECT   63   64   64
CONECT   64   65  149
CONECT   65   66   66
CONECT   67   68   69  150
CONECT   68  151
CONECT   69   70  152
CONECT   70   71
CONECT   71   72   72   73   74
CONECT   73  153
CONECT   74  154
END
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SMILES for #<Metabolite:0x00007f91e6a45450>

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007f91e6a45450>

InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1
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Synonyms
ValueSource
3-Keto-C24-CoAChEBI
3-Ketotetracosanoyl-CoAChEBI
3-Ketotetracosanoyl-coenzyme AChEBI
3-Oxotetracosanoyl-coenzyme AChEBI
Molecular FormulaC45H80N7O18P3S
Average Mass1132.139
Monoisotopic Mass1131.449339017
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name3-keto-C24-coa
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1
InChI KeyJJSJTIWFKNSCHC-JBKAVQFISA-N