Showing metabocard for hexacosanoyl-CoA (MMDBc0033020)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:31:25 UTC
Update Date2022-08-31 22:20:46 UTC
Metabolite IDMMDBc0033020
Metabolite Identification
Common Namehexacosanoyl-CoA
DescriptionHexacosanoyl-CoA is a coenzyme A derivative of hexacosanoic acid acid. 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:0x000055d246365830>

      
  Mrv1652309042000322D          

 75 77  0  0  1  0            999 V2000
   12.6094   -1.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9420   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2745   -1.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5295   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8394   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4348   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1776   -3.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1776   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7486   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0815   -1.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0445   -4.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   -1.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4361   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1505   -1.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0353   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4644   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6090   -5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3235   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4669   -5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1814   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8959   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6103   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1827   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8972   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
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  4  2  1  0  0  0  0
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  5 33  1  6  0  0  0
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 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 56 55  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x000055d246365830>

HMDB0006459
     RDKit          3D
Hexacosanoyl-CoA
161163  0  0  0  0  0  0  0  0999 V2000
   -6.3946    9.5773    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   10.6099    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    9.9555    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    8.9885    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    8.2607    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    7.4465    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    6.7811    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    5.9072    3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    4.8052    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.9053    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.8258    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9417    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.1266    3.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.3488    4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.5790    4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.0389    5.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0368   -0.8925    5.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.4613    4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.5919    3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.1275    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.1503    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.4268    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -4.4114    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -5.7550    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0681   -7.6017    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3141   -6.0106   -3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -5.0701   -3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -6.1823   -4.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9475   -5.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -5.0665   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -5.2899   -6.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -3.7554   -5.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.7748   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.3691   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -3.9897   -1.4850 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1008   -4.9727   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -3.9021   -2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -2.4191   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.2622   -0.3689 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3447   -3.4470   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.9546    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.9043   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.7191   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.4814   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967    0.7287   -0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    1.5749   -1.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.8812   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.0581   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.7246   -1.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.9746   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    4.0639   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    3.9188   -1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    5.2010   -2.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    5.3303   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    4.2545   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.0704   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.7121   -3.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0495    1.5350   -4.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2422   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2655    1.1171   -3.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.3360   -4.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4298   -1.0054   -5.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.1667   -4.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.3369   -6.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    9.2801   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    8.7272    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   10.0346    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244   11.0859   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   11.3833    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x000055d246365830>

      
  Mrv1652309042000322D          

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  5 33  1  6  0  0  0
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  7  8  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
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 13 12  1  0  0  0  0
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 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
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 21 19  1  0  0  0  0
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 21 22  1  6  0  0  0
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 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
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 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033020

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1

> <INCHI_KEY>
FHLYYFPJDVYWQH-CPIGOPAHSA-N

> <FORMULA>
C47H86N7O17P3S

> <MOLECULAR_WEIGHT>
1146.209

> <EXACT_MASS>
1145.501374587

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
123.71002173313691

> <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)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.043996028852043

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
282.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerotoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x000055d246365830>

HMDB0006459
     RDKit          3D
Hexacosanoyl-CoA
161163  0  0  0  0  0  0  0  0999 V2000
   -6.3946    9.5773    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   10.6099    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    9.9555    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    8.9885    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    8.2607    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    7.4465    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    6.7811    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    5.9072    3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    4.8052    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.9053    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.8258    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9417    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.1266    3.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    0.3488    4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.5790    4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.0389    5.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -1.2258    5.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.8925    5.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.4613    4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.5919    3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.1275    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.1503    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.4268    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -4.4114    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -5.7550    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -6.3234    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -5.9523    3.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -7.5459    1.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -7.5700    2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -6.1357    2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -6.0408    1.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -6.8181    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -7.6017    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -6.7647   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -6.9150   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -6.9549   -2.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -6.0106   -3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -5.0701   -3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -6.1823   -4.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9475   -5.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -5.0665   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -5.2899   -6.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -3.7554   -5.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.7748   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.3691   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -3.9897   -1.4850 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1008   -4.9727   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -3.9021   -2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -2.4191   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.2622   -0.3689 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3447   -3.4470   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.9546    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.9043   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.7191   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.4814   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967    0.7287   -0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    1.5749   -1.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.8812   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.0581   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.7246   -1.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.9746   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    4.0639   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    3.9188   -1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    5.2010   -2.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    5.3303   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    4.2545   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.0704   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.7121   -3.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0495    1.5350   -4.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2422   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2655    1.1171   -3.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.3360   -4.7365 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4298   -1.0054   -5.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.1667   -4.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.3369   -6.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    9.2801   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    8.7272    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   10.0346    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244   11.0859   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   11.3833    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    9.4464    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   10.7615    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    8.2170    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    9.5204   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    7.6344   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    9.0188    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    8.1548    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    6.7299    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    6.2530    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    7.6094    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    5.4453    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    6.5315    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    4.1626    4.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    5.1603    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.5448    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    4.5603    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    2.2592    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    3.3713    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.1575    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    2.4378    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4965    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.9064    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.2487    4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.0886    5.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.4953    4.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.0162    5.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220   -1.8447    6.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1474   -2.5317    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.7340    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -0.2187    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -0.8644    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -1.6963    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -2.3287    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -3.2080    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.8130    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -4.5700    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -3.9941    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328   -5.6124    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -6.4301    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -8.3228    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -7.6614    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -5.4568    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -6.0185    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8584   -7.6704   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -5.8398   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -6.1353   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -7.8905   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -7.7755   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -7.1328   -4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -6.7516   -5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -5.4994   -7.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -4.3814   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -6.1827   -6.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -3.9409   -6.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.9634   -5.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -3.4059   -4.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -5.6330   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -3.9818   -4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -3.1823   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6330    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.6155   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.5545    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    1.4046   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    2.4581   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    0.0107   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790    3.0744   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    4.6967   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    6.2916   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -0.1260   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.5603   -4.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.8041   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.0345   -5.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.2674   -6.4856 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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 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  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 57 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 72 75  1  0
 70 55  1  0
 67 58  1  0
 67 61  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  3 82  1  0
  4 83  1  0
  4 84  1  0
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 22119  1  0
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 29127  1  0
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 30129  1  0
 30130  1  0
 31131  1  0
 34132  1  0
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 40138  1  0
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 59153  1  0
 63154  1  0
 63155  1  0
 65156  1  0
 68157  1  6
 69158  1  0
 70159  1  1
 74160  1  0
 75161  1  0
M  END
Download

PDB for #<Metabolite:0x000055d246365830>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      23.538  -2.721   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.292  -1.816   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.062  -4.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.046  -2.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.522  -4.186   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.967  -5.432   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.946 -10.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.332 -11.034   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.612 -11.034   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.278 -10.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.945 -11.034   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.665  -7.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.278  -8.724   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.665  -6.414   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       6.998  -6.414   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.331  -5.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.998  -4.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.895  -2.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.665  -3.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.435  -2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.331  -4.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.997  -3.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.332  -3.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.412  -3.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.492  -3.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.872  -1.794   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.872  -4.874   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.952  -1.794   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.952  -4.874   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      13.872  -3.334   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      16.952  -3.334   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      19.581  -2.245   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.616  -5.432   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.076  -6.972   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.156  -6.972   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      20.616  -6.972   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      20.616  -8.511   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      25.002  -2.245   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.147  -3.276   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.629  -0.838   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.480  -2.506   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      26.147  -4.816   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      27.160  -0.999   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      28.814  -3.275   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.481  -5.585   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      28.814  -4.815   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      30.148  -2.505   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      13.666 -10.264   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      14.999 -12.574   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.999 -11.034   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.336 -11.034   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.002 -10.264   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.669 -11.034   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.335 -10.264   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.001 -11.034   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.668 -10.264   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.334 -11.034   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.000 -10.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.667 -11.034   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.333 -10.264   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.670 -10.264   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.003 -11.034   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.337 -10.264   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.671 -11.034   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.004 -10.264   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.338 -11.034   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.672 -10.264   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.006 -11.034   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.339 -10.264   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      41.673 -11.034   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      43.007 -10.264   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      44.340 -11.034   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      45.674 -10.264   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      47.008 -11.034   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      48.341 -10.264   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   60                                                  
CONECT   51   52   61                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   57   55                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   50                                                       
CONECT   61   51   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END
Download

3D PDB for #<Metabolite:0x000055d246365830>

COMPND    HMDB0006459
HETATM    1  C1  UNL     1      -6.395   9.577   0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.311  10.610   0.941  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.994   9.955   1.360  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.617   8.988   0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.333   8.261   0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.367   7.446   1.831  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.007   6.781   1.964  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.920   5.907   3.202  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.952   4.805   3.171  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.743   3.905   1.946  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.806   2.826   1.950  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.790   1.942   3.140  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.495   1.127   3.289  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.661   0.349   4.543  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.598  -0.579   4.950  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.774  -0.039   5.151  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.617  -1.226   5.639  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.037  -0.892   5.896  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.811  -0.461   4.701  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.835  -1.592   3.680  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.691  -1.127   2.537  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.841  -2.150   1.432  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.421  -3.427   1.945  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.608  -4.411   0.832  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.142  -5.755   1.352  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.137  -6.323   2.308  1.00  0.00           C  
HETATM   27  O1  UNL     1       5.127  -5.952   3.463  1.00  0.00           O  
HETATM   28  S1  UNL     1       3.982  -7.546   1.684  1.00  0.00           S  
HETATM   29  C27 UNL     1       2.497  -7.570   2.791  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.915  -6.136   2.572  1.00  0.00           C  
HETATM   31  N1  UNL     1       1.633  -6.041   1.149  1.00  0.00           N  
HETATM   32  C29 UNL     1       0.641  -6.818   0.552  1.00  0.00           C  
HETATM   33  O2  UNL     1      -0.068  -7.602   1.235  1.00  0.00           O  
HETATM   34  C30 UNL     1       0.359  -6.765  -0.917  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.120  -6.915  -1.075  1.00  0.00           C  
HETATM   36  N2  UNL     1      -1.604  -6.955  -2.415  1.00  0.00           N  
HETATM   37  C32 UNL     1      -1.314  -6.011  -3.439  1.00  0.00           C  
HETATM   38  O3  UNL     1      -0.552  -5.070  -3.218  1.00  0.00           O  
HETATM   39  C33 UNL     1      -1.943  -6.182  -4.774  1.00  0.00           C  
HETATM   40  O4  UNL     1      -0.976  -5.947  -5.786  1.00  0.00           O  
HETATM   41  C34 UNL     1      -2.962  -5.067  -5.003  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.667  -5.290  -6.288  1.00  0.00           C  
HETATM   43  C36 UNL     1      -2.121  -3.755  -5.275  1.00  0.00           C  
HETATM   44  C37 UNL     1      -3.849  -4.775  -3.857  1.00  0.00           C  
HETATM   45  O5  UNL     1      -3.089  -4.369  -2.735  1.00  0.00           O  
HETATM   46  P1  UNL     1      -4.142  -3.990  -1.485  1.00  0.00           P  
HETATM   47  O6  UNL     1      -4.101  -4.973  -0.355  1.00  0.00           O  
HETATM   48  O7  UNL     1      -5.754  -3.902  -2.055  1.00  0.00           O  
HETATM   49  O8  UNL     1      -3.753  -2.419  -0.981  1.00  0.00           O  
HETATM   50  P2  UNL     1      -2.214  -2.262  -0.369  1.00  0.00           P  
HETATM   51  O9  UNL     1      -1.345  -3.447  -0.717  1.00  0.00           O  
HETATM   52  O10 UNL     1      -2.162  -1.955   1.293  1.00  0.00           O  
HETATM   53  O11 UNL     1      -1.489  -0.904  -1.132  1.00  0.00           O  
HETATM   54  C38 UNL     1      -0.198  -0.719  -0.590  1.00  0.00           C  
HETATM   55  C39 UNL     1       0.398   0.481  -1.294  1.00  0.00           C  
HETATM   56  O12 UNL     1       1.697   0.729  -0.780  1.00  0.00           O  
HETATM   57  C40 UNL     1       2.207   1.575  -1.760  1.00  0.00           C  
HETATM   58  N3  UNL     1       3.608   1.881  -1.559  1.00  0.00           N  
HETATM   59  C41 UNL     1       4.577   1.058  -1.131  1.00  0.00           C  
HETATM   60  N4  UNL     1       5.743   1.725  -1.091  1.00  0.00           N  
HETATM   61  C42 UNL     1       5.536   2.975  -1.490  1.00  0.00           C  
HETATM   62  C43 UNL     1       6.387   4.064  -1.635  1.00  0.00           C  
HETATM   63  N5  UNL     1       7.764   3.919  -1.328  1.00  0.00           N  
HETATM   64  N6  UNL     1       5.820   5.201  -2.072  1.00  0.00           N  
HETATM   65  C44 UNL     1       4.513   5.330  -2.367  1.00  0.00           C  
HETATM   66  N7  UNL     1       3.727   4.255  -2.215  1.00  0.00           N  
HETATM   67  C45 UNL     1       4.190   3.070  -1.784  1.00  0.00           C  
HETATM   68  C46 UNL     1       2.014   0.712  -3.002  1.00  0.00           C  
HETATM   69  O13 UNL     1       2.050   1.535  -4.107  1.00  0.00           O  
HETATM   70  C47 UNL     1       0.569   0.242  -2.766  1.00  0.00           C  
HETATM   71  O14 UNL     1      -0.265   1.117  -3.458  1.00  0.00           O  
HETATM   72  P3  UNL     1      -1.046   0.336  -4.736  1.00  0.00           P  
HETATM   73  O15 UNL     1      -0.430  -1.005  -5.023  1.00  0.00           O  
HETATM   74  O16 UNL     1      -2.700   0.167  -4.457  1.00  0.00           O  
HETATM   75  O17 UNL     1      -0.859   1.337  -6.108  1.00  0.00           O  
HETATM   76  H1  UNL     1      -6.533   9.280  -0.288  1.00  0.00           H  
HETATM   77  H2  UNL     1      -6.253   8.727   1.461  1.00  0.00           H  
HETATM   78  H3  UNL     1      -7.391  10.035   1.064  1.00  0.00           H  
HETATM   79  H4  UNL     1      -5.124  11.086  -0.046  1.00  0.00           H  
HETATM   80  H5  UNL     1      -5.612  11.383   1.686  1.00  0.00           H  
HETATM   81  H6  UNL     1      -4.097   9.446   2.344  1.00  0.00           H  
HETATM   82  H7  UNL     1      -3.218  10.761   1.395  1.00  0.00           H  
HETATM   83  H8  UNL     1      -4.415   8.217   0.204  1.00  0.00           H  
HETATM   84  H9  UNL     1      -3.571   9.520  -0.693  1.00  0.00           H  
HETATM   85  H10 UNL     1      -2.122   7.634  -0.344  1.00  0.00           H  
HETATM   86  H11 UNL     1      -1.524   9.019   0.577  1.00  0.00           H  
HETATM   87  H12 UNL     1      -2.542   8.155   2.667  1.00  0.00           H  
HETATM   88  H13 UNL     1      -3.203   6.730   1.863  1.00  0.00           H  
HETATM   89  H14 UNL     1      -0.737   6.253   1.033  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.281   7.609   2.104  1.00  0.00           H  
HETATM   91  H16 UNL     1       0.080   5.445   3.196  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.989   6.532   4.094  1.00  0.00           H  
HETATM   93  H18 UNL     1      -1.732   4.163   4.053  1.00  0.00           H  
HETATM   94  H19 UNL     1      -2.984   5.160   3.127  1.00  0.00           H  
HETATM   95  H20 UNL     1      -0.725   3.545   1.839  1.00  0.00           H  
HETATM   96  H21 UNL     1      -1.963   4.560   1.061  1.00  0.00           H  
HETATM   97  H22 UNL     1      -2.820   2.259   1.010  1.00  0.00           H  
HETATM   98  H23 UNL     1      -3.790   3.371   1.969  1.00  0.00           H  
HETATM   99  H24 UNL     1      -3.590   1.157   3.004  1.00  0.00           H  
HETATM  100  H25 UNL     1      -2.988   2.438   4.098  1.00  0.00           H  
HETATM  101  H26 UNL     1      -1.307   0.496   2.410  1.00  0.00           H  
HETATM  102  H27 UNL     1      -0.696   1.906   3.461  1.00  0.00           H  
HETATM  103  H28 UNL     1      -2.618  -0.249   4.423  1.00  0.00           H  
HETATM  104  H29 UNL     1      -1.942   1.089   5.344  1.00  0.00           H  
HETATM  105  H30 UNL     1      -0.585  -1.495   4.289  1.00  0.00           H  
HETATM  106  H31 UNL     1      -0.908  -1.016   5.950  1.00  0.00           H  
HETATM  107  H32 UNL     1       1.278   0.339   4.254  1.00  0.00           H  
HETATM  108  H33 UNL     1       0.815   0.702   5.979  1.00  0.00           H  
HETATM  109  H34 UNL     1       1.162  -1.664   6.558  1.00  0.00           H  
HETATM  110  H35 UNL     1       1.526  -2.016   4.864  1.00  0.00           H  
HETATM  111  H36 UNL     1       3.124  -0.127   6.713  1.00  0.00           H  
HETATM  112  H37 UNL     1       3.522  -1.845   6.261  1.00  0.00           H  
HETATM  113  H38 UNL     1       3.429   0.453   4.207  1.00  0.00           H  
HETATM  114  H39 UNL     1       4.856  -0.250   5.009  1.00  0.00           H  
HETATM  115  H40 UNL     1       4.147  -2.532   4.148  1.00  0.00           H  
HETATM  116  H41 UNL     1       2.789  -1.734   3.285  1.00  0.00           H  
HETATM  117  H42 UNL     1       4.196  -0.219   2.121  1.00  0.00           H  
HETATM  118  H43 UNL     1       5.693  -0.864   2.974  1.00  0.00           H  
HETATM  119  H44 UNL     1       5.431  -1.696   0.620  1.00  0.00           H  
HETATM  120  H45 UNL     1       3.812  -2.329   1.001  1.00  0.00           H  
HETATM  121  H46 UNL     1       6.378  -3.208   2.446  1.00  0.00           H  
HETATM  122  H47 UNL     1       4.729  -3.813   2.727  1.00  0.00           H  
HETATM  123  H48 UNL     1       4.634  -4.570   0.318  1.00  0.00           H  
HETATM  124  H49 UNL     1       6.321  -3.994   0.110  1.00  0.00           H  
HETATM  125  H50 UNL     1       7.133  -5.612   1.789  1.00  0.00           H  
HETATM  126  H51 UNL     1       6.213  -6.430   0.490  1.00  0.00           H  
HETATM  127  H52 UNL     1       1.778  -8.323   2.468  1.00  0.00           H  
HETATM  128  H53 UNL     1       2.842  -7.661   3.801  1.00  0.00           H  
HETATM  129  H54 UNL     1       2.723  -5.457   2.879  1.00  0.00           H  
HETATM  130  H55 UNL     1       1.047  -6.018   3.217  1.00  0.00           H  
HETATM  131  H56 UNL     1       2.189  -5.381   0.596  1.00  0.00           H  
HETATM  132  H57 UNL     1       0.858  -7.670  -1.366  1.00  0.00           H  
HETATM  133  H58 UNL     1       0.770  -5.840  -1.381  1.00  0.00           H  
HETATM  134  H59 UNL     1      -1.600  -6.135  -0.437  1.00  0.00           H  
HETATM  135  H60 UNL     1      -1.378  -7.890  -0.556  1.00  0.00           H  
HETATM  136  H61 UNL     1      -2.245  -7.776  -2.663  1.00  0.00           H  
HETATM  137  H62 UNL     1      -2.400  -7.133  -4.944  1.00  0.00           H  
HETATM  138  H63 UNL     1      -0.413  -6.752  -5.924  1.00  0.00           H  
HETATM  139  H64 UNL     1      -2.896  -5.499  -7.080  1.00  0.00           H  
HETATM  140  H65 UNL     1      -4.195  -4.381  -6.664  1.00  0.00           H  
HETATM  141  H66 UNL     1      -4.326  -6.183  -6.272  1.00  0.00           H  
HETATM  142  H67 UNL     1      -1.390  -3.941  -6.059  1.00  0.00           H  
HETATM  143  H68 UNL     1      -2.816  -2.963  -5.629  1.00  0.00           H  
HETATM  144  H69 UNL     1      -1.709  -3.406  -4.317  1.00  0.00           H  
HETATM  145  H70 UNL     1      -4.451  -5.633  -3.510  1.00  0.00           H  
HETATM  146  H71 UNL     1      -4.557  -3.982  -4.165  1.00  0.00           H  
HETATM  147  H72 UNL     1      -6.260  -3.182  -1.572  1.00  0.00           H  
HETATM  148  H73 UNL     1      -1.633  -2.633   1.784  1.00  0.00           H  
HETATM  149  H74 UNL     1       0.434  -1.616  -0.758  1.00  0.00           H  
HETATM  150  H75 UNL     1      -0.272  -0.555   0.498  1.00  0.00           H  
HETATM  151  H76 UNL     1      -0.168   1.405  -1.061  1.00  0.00           H  
HETATM  152  H77 UNL     1       1.579   2.458  -1.851  1.00  0.00           H  
HETATM  153  H78 UNL     1       4.392   0.011  -0.867  1.00  0.00           H  
HETATM  154  H79 UNL     1       8.279   3.074  -1.586  1.00  0.00           H  
HETATM  155  H80 UNL     1       8.242   4.697  -0.831  1.00  0.00           H  
HETATM  156  H81 UNL     1       4.105   6.292  -2.722  1.00  0.00           H  
HETATM  157  H82 UNL     1       2.709  -0.126  -3.035  1.00  0.00           H  
HETATM  158  H83 UNL     1       2.985   1.560  -4.441  1.00  0.00           H  
HETATM  159  H84 UNL     1       0.457  -0.804  -3.070  1.00  0.00           H  
HETATM  160  H85 UNL     1      -3.219   0.035  -5.267  1.00  0.00           H  
HETATM  161  H86 UNL     1       0.054   1.267  -6.486  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   87   88
CONECT    7    8   89   90
CONECT    8    9   91   92
CONECT    9   10   93   94
CONECT   10   11   95   96
CONECT   11   12   97   98
CONECT   12   13   99  100
CONECT   13   14  101  102
CONECT   14   15  103  104
CONECT   15   16  105  106
CONECT   16   17  107  108
CONECT   17   18  109  110
CONECT   18   19  111  112
CONECT   19   20  113  114
CONECT   20   21  115  116
CONECT   21   22  117  118
CONECT   22   23  119  120
CONECT   23   24  121  122
CONECT   24   25  123  124
CONECT   25   26  125  126
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30  127  128
CONECT   30   31  129  130
CONECT   31   32  131
CONECT   32   33   33   34
CONECT   34   35  132  133
CONECT   35   36  134  135
CONECT   36   37  136
CONECT   37   38   38   39
CONECT   39   40   41  137
CONECT   40  138
CONECT   41   42   43   44
CONECT   42  139  140  141
CONECT   43  142  143  144
CONECT   44   45  145  146
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  147
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  148
CONECT   53   54
CONECT   54   55  149  150
CONECT   55   56   70  151
CONECT   56   57
CONECT   57   58   68  152
CONECT   58   59   67
CONECT   59   60   60  153
CONECT   60   61
CONECT   61   62   62   67
CONECT   62   63   64
CONECT   63  154  155
CONECT   64   65   65
CONECT   65   66  156
CONECT   66   67   67
CONECT   68   69   70  157
CONECT   69  158
CONECT   70   71  159
CONECT   71   72
CONECT   72   73   73   74   75
CONECT   74  160
CONECT   75  161
END
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SMILES for #<Metabolite:0x000055d246365830>

CCCCCCCCCCCCCCCCCCCCCCCCCC(=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:0x000055d246365830>

InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
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Synonyms
ValueSource
C26:0-CoAChEBI
C26:0-coenzyme AChEBI
Cerotoyl-CoAChEBI
Cerotoyl-coenzyme AChEBI
Hexacosanoyl-CoA (N-C26:0CoA)ChEBI
Hexacosanoyl-coenzyme AChEBI
CoA(26:0)HMDB
Hexacosanoyl-CoAHMDB
Molecular FormulaC47H86N7O17P3S
Average Mass1146.209
Monoisotopic Mass1145.501374587
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Namecerotoyl-coa
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
InChI KeyFHLYYFPJDVYWQH-CPIGOPAHSA-N