Showing metabocard for Trans-Octadec-2-enoyl-CoA (MMDBc0030346)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:32 UTC
Update Date2022-08-31 17:44:03 UTC
Metabolite IDMMDBc0030346
Metabolite Identification
Common NameTrans-Octadec-2-enoyl-CoA
Descriptiontrans-Octadec-2-enoyl-CoA is an intermediate in Biosynthesis of unsaturated fatty acids. trans-Octadec-2-enoyl-CoA is produced from 3-Hydroxyoctadecanoyl-CoA and then converted to Stearoyl-CoA via enzymatic reaction.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a58d40968>


  Mrv0541 02231220422D          

 68 70  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f5a58d40968>

HMDB0006529
     RDKit          3D
trans-Octadec-2-enoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   17.8263   -1.5999   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4246    0.4382    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2760    1.5023    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9819   -2.3045    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -1.9458   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f5a58d40968>


  Mrv0541 02231220422D          

 68 70  0  0  1  0            999 V2000
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   38.3433   -8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2852   -8.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6696   -7.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8545  -10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7002   -9.1060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9752   -9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881   -8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092   -9.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1221   -8.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9859   -8.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9859   -7.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0030346

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32?,33+,34+,38-/m1/s1

> <INCHI_KEY>
NBCCUIHOHUKBMK-XCRBYWPRSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
103.85704339799305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
0.6250117750336475

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.94320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f5a58d40968>

HMDB0006529
     RDKit          3D
trans-Octadec-2-enoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   17.8263   -1.5999   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7522   -0.1827    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4246    0.4382    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2532   -0.0912    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9219   -1.5267    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6654   -1.9360    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -1.0688    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692   -1.0469   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899   -2.2765   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -2.8268   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.7459   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -1.1556   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    0.0080   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    1.0674   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800    2.2189   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5924    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.7718    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    1.0851    2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.1562    3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1495    1.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.5023    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    2.0343    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.9706    1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.0155    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -0.2123    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.2204    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5660   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.2897   -0.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.0359   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.8767   -1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.4890   -1.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2925    2.3384   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    1.6485   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.9115   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.9124    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155    3.0598   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    3.0632   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    4.4170    0.2496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5478    4.7902    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901    5.7516   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879    4.0233    0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0949    2.5881   -0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -10.7326    2.2713   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9002    0.9536   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3321   -2.6538   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5684   -3.3528   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5769   -4.6503   -1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3447   -4.7534   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5128   -5.6527    1.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9669   -4.4180    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6234   -3.3339    1.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8306   -3.5005   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6855   -0.5409    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0483   -0.3687    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1376    0.8388    0.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3710    1.3104    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0696    2.7681    1.6464 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.8673    3.3732    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1327    2.4888    2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905    3.8533    2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -2.3045    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -1.9458   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8040   -1.7285   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -0.0733    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4921    0.4371   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834    0.3671   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5111    1.5607    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669    0.5784    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4037    0.1013    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7121   -2.1390    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435   -1.7379   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7039   -0.0411    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692   -0.6998   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289   -0.2300   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4038   -3.1117   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374   -2.0221   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   -3.2164    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -3.6279   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4687   -2.2764    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007f5a58d40968>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      71.574 -13.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      71.574 -15.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      73.332 -12.631   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      75.091 -13.646   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      75.091 -15.676   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      73.332 -16.692   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      69.643 -13.019   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      68.450 -14.661   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      69.643 -16.304   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      73.332 -10.862   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      68.795 -20.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      66.463 -20.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      65.743 -18.795   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      67.629 -17.607   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      69.576 -18.722   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      68.782 -22.075   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      66.380 -22.075   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      65.728 -16.959   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      63.535 -16.959   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      64.368 -21.448   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      64.368 -19.802   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      62.695 -22.023   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      63.637 -23.304   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      61.810 -16.150   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      61.810 -14.503   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      60.033 -17.011   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      61.079 -18.005   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      58.308 -16.202   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      58.308 -14.555   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      56.530 -17.063   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      57.577 -18.058   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.845 -16.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.175 -17.014   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.513 -16.252   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      45.842 -17.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.180 -16.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.509 -17.047   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      49.847 -16.285   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.176 -17.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.515 -16.302   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.853 -17.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      55.191 -16.302   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.960 -18.114   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.813 -18.167   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      51.167 -18.603   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      53.586 -15.139   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      51.472 -15.139   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      45.832 -18.571   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      40.507 -16.998   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      16.457 -17.217   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.788 -16.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.134 -17.189   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.465 -16.414   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.811 -17.162   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.142 -16.387   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.488 -17.135   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.819 -16.359   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.165 -17.107   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.474 -16.332   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.820 -17.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.151 -16.305   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.497 -17.053   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.828 -16.277   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.174 -17.025   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.505 -16.250   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      37.851 -16.998   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.174 -16.228   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      39.174 -14.700   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   67                                                       
CONECT   50   51                                                            
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   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   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   49                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
Download

3D PDB for #<Metabolite:0x00007f5a58d40968>

COMPND    HMDB0006529
HETATM    1  C1  UNL     1      17.826  -1.600  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.752  -0.183   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.425   0.438   0.119  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.253  -0.091   0.876  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.922  -1.527   0.628  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.665  -1.936   1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.530  -1.069   1.032  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.169  -1.047  -0.390  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.690  -2.276  -1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.424  -2.827  -0.415  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.371  -1.746  -0.345  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.958  -1.156  -1.632  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.953   0.008  -1.375  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.615   1.067  -0.569  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.680   2.219  -0.224  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.551   1.592   0.511  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.268   1.772   1.793  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.113   1.085   2.387  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.883   1.156   3.578  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.077   0.150   1.199  1.00  0.00           S  
HETATM   21  C19 UNL     1       3.276   1.502   0.195  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.166   2.034   1.196  1.00  0.00           C  
HETATM   23  N1  UNL     1       1.221   0.971   1.283  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.340  -0.016   1.368  1.00  0.00           C  
HETATM   25  O2  UNL     1      -0.678  -0.212   2.091  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.541  -1.220   0.371  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.922  -1.566  -0.018  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.474  -0.290  -0.367  1.00  0.00           N  
HETATM   29  C24 UNL     1      -2.725   0.036  -0.911  1.00  0.00           C  
HETATM   30  O3  UNL     1      -3.508  -0.877  -1.218  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.100   1.489  -1.103  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.293   2.338  -0.403  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.542   1.648  -0.838  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.371   0.912  -1.819  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.729   0.912   0.569  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.016   3.060  -0.490  1.00  0.00           C  
HETATM   37  O5  UNL     1      -6.368   3.063  -0.325  1.00  0.00           O  
HETATM   38  P1  UNL     1      -7.114   4.417   0.250  1.00  0.00           P  
HETATM   39  O6  UNL     1      -6.548   4.790   1.596  1.00  0.00           O  
HETATM   40  O7  UNL     1      -7.090   5.752  -0.748  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.788   4.023   0.539  1.00  0.00           O  
HETATM   42  P2  UNL     1      -9.095   2.588  -0.313  1.00  0.00           P  
HETATM   43  O9  UNL     1      -8.475   1.408   0.392  1.00  0.00           O  
HETATM   44  O10 UNL     1      -8.429   2.772  -1.875  1.00  0.00           O  
HETATM   45  O11 UNL     1     -10.733   2.271  -0.514  1.00  0.00           O  
HETATM   46  C30 UNL     1     -10.900   0.954  -0.969  1.00  0.00           C  
HETATM   47  C31 UNL     1     -12.348   0.666  -1.229  1.00  0.00           C  
HETATM   48  O12 UNL     1     -12.512  -0.642  -1.695  1.00  0.00           O  
HETATM   49  C32 UNL     1     -13.548  -1.222  -1.017  1.00  0.00           C  
HETATM   50  N3  UNL     1     -13.332  -2.654  -0.926  1.00  0.00           N  
HETATM   51  C33 UNL     1     -12.568  -3.353  -1.789  1.00  0.00           C  
HETATM   52  N4  UNL     1     -12.577  -4.650  -1.433  1.00  0.00           N  
HETATM   53  C34 UNL     1     -13.345  -4.753  -0.348  1.00  0.00           C  
HETATM   54  C35 UNL     1     -13.703  -5.835   0.428  1.00  0.00           C  
HETATM   55  N5  UNL     1     -13.213  -7.118   0.075  1.00  0.00           N  
HETATM   56  N6  UNL     1     -14.513  -5.653   1.488  1.00  0.00           N  
HETATM   57  C36 UNL     1     -14.967  -4.418   1.784  1.00  0.00           C  
HETATM   58  N7  UNL     1     -14.623  -3.334   1.031  1.00  0.00           N  
HETATM   59  C37 UNL     1     -13.831  -3.501  -0.011  1.00  0.00           C  
HETATM   60  C38 UNL     1     -13.685  -0.541   0.306  1.00  0.00           C  
HETATM   61  O13 UNL     1     -15.048  -0.369   0.611  1.00  0.00           O  
HETATM   62  C39 UNL     1     -13.138   0.839   0.028  1.00  0.00           C  
HETATM   63  O14 UNL     1     -12.371   1.310   1.098  1.00  0.00           O  
HETATM   64  P3  UNL     1     -13.070   2.768   1.646  1.00  0.00           P  
HETATM   65  O15 UNL     1     -13.867   3.373   0.529  1.00  0.00           O  
HETATM   66  O16 UNL     1     -14.133   2.489   2.940  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.891   3.853   2.139  1.00  0.00           O  
HETATM   68  H1  UNL     1      17.982  -2.304   0.802  1.00  0.00           H  
HETATM   69  H2  UNL     1      17.039  -1.946  -0.759  1.00  0.00           H  
HETATM   70  H3  UNL     1      18.804  -1.728  -0.634  1.00  0.00           H  
HETATM   71  H4  UNL     1      18.043  -0.073   1.428  1.00  0.00           H  
HETATM   72  H5  UNL     1      18.492   0.437  -0.267  1.00  0.00           H  
HETATM   73  H6  UNL     1      16.183   0.367  -0.995  1.00  0.00           H  
HETATM   74  H7  UNL     1      16.511   1.561   0.262  1.00  0.00           H  
HETATM   75  H8  UNL     1      14.367   0.578   0.629  1.00  0.00           H  
HETATM   76  H9  UNL     1      15.404   0.101   1.991  1.00  0.00           H  
HETATM   77  H10 UNL     1      15.712  -2.139   1.117  1.00  0.00           H  
HETATM   78  H11 UNL     1      14.744  -1.738  -0.422  1.00  0.00           H  
HETATM   79  H12 UNL     1      13.504  -3.014   1.400  1.00  0.00           H  
HETATM   80  H13 UNL     1      13.941  -1.672   2.507  1.00  0.00           H  
HETATM   81  H14 UNL     1      11.623  -1.379   1.685  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.704  -0.041   1.395  1.00  0.00           H  
HETATM   83  H16 UNL     1      13.069  -0.700  -0.965  1.00  0.00           H  
HETATM   84  H17 UNL     1      11.429  -0.230  -0.565  1.00  0.00           H  
HETATM   85  H18 UNL     1      12.404  -3.112  -1.074  1.00  0.00           H  
HETATM   86  H19 UNL     1      11.437  -2.022  -2.106  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.582  -3.216   0.596  1.00  0.00           H  
HETATM   88  H21 UNL     1      10.050  -3.628  -1.063  1.00  0.00           H  
HETATM   89  H22 UNL     1       9.639  -0.979   0.381  1.00  0.00           H  
HETATM   90  H23 UNL     1       8.469  -2.276   0.091  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.729  -0.750  -2.287  1.00  0.00           H  
HETATM   92  H25 UNL     1       8.349  -1.853  -2.261  1.00  0.00           H  
HETATM   93  H26 UNL     1       7.045  -0.411  -0.963  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.767   0.386  -2.392  1.00  0.00           H  
HETATM   95  H28 UNL     1       9.468   1.557  -1.094  1.00  0.00           H  
HETATM   96  H29 UNL     1       8.921   0.671   0.424  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.276   2.634  -1.189  1.00  0.00           H  
HETATM   98  H31 UNL     1       8.230   2.976   0.354  1.00  0.00           H  
HETATM   99  H32 UNL     1       5.897   0.921  -0.051  1.00  0.00           H  
HETATM  100  H33 UNL     1       6.903   2.411   2.347  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.816   1.049  -0.683  1.00  0.00           H  
HETATM  102  H35 UNL     1       3.960   2.294  -0.059  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.829   2.950   0.707  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.714   2.286   2.114  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.544   1.697   2.204  1.00  0.00           H  
HETATM  106  H39 UNL     1       0.985  -2.015   0.936  1.00  0.00           H  
HETATM  107  H40 UNL     1       1.021  -0.848  -0.519  1.00  0.00           H  
HETATM  108  H41 UNL     1      -0.928  -2.218  -0.883  1.00  0.00           H  
HETATM  109  H42 UNL     1      -1.426  -1.968   0.858  1.00  0.00           H  
HETATM  110  H43 UNL     1      -0.851   0.574  -0.187  1.00  0.00           H  
HETATM  111  H44 UNL     1      -2.889   1.706  -2.208  1.00  0.00           H  
HETATM  112  H45 UNL     1      -2.101   2.047   0.514  1.00  0.00           H  
HETATM  113  H46 UNL     1      -6.030   1.609  -2.435  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.014   0.160  -1.305  1.00  0.00           H  
HETATM  115  H48 UNL     1      -4.812   0.353  -2.609  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.708   1.264   0.982  1.00  0.00           H  
HETATM  117  H50 UNL     1      -3.951   1.286   1.234  1.00  0.00           H  
HETATM  118  H51 UNL     1      -4.790  -0.139   0.458  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.592   3.815  -1.143  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.582   3.273   0.546  1.00  0.00           H  
HETATM  121  H54 UNL     1      -8.007   6.001  -1.058  1.00  0.00           H  
HETATM  122  H55 UNL     1      -8.595   3.746  -2.104  1.00  0.00           H  
HETATM  123  H56 UNL     1     -10.229   0.709  -1.824  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.573   0.301  -0.108  1.00  0.00           H  
HETATM  125  H58 UNL     1     -12.736   1.338  -2.057  1.00  0.00           H  
HETATM  126  H59 UNL     1     -14.535  -1.085  -1.538  1.00  0.00           H  
HETATM  127  H60 UNL     1     -12.019  -2.953  -2.650  1.00  0.00           H  
HETATM  128  H61 UNL     1     -12.239  -7.370   0.289  1.00  0.00           H  
HETATM  129  H62 UNL     1     -13.839  -7.783  -0.403  1.00  0.00           H  
HETATM  130  H63 UNL     1     -15.612  -4.338   2.636  1.00  0.00           H  
HETATM  131  H64 UNL     1     -13.110  -1.014   1.113  1.00  0.00           H  
HETATM  132  H65 UNL     1     -15.057   0.419   1.237  1.00  0.00           H  
HETATM  133  H66 UNL     1     -13.971   1.561  -0.184  1.00  0.00           H  
HETATM  134  H67 UNL     1     -14.196   3.349   3.431  1.00  0.00           H  
HETATM  135  H68 UNL     1     -11.681   4.509   1.422  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   17   99
CONECT   17   18  100
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105
CONECT   24   25   25   26
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29  110
CONECT   29   30   30   31
CONECT   31   32   33  111
CONECT   32  112
CONECT   33   34   35   36
CONECT   34  113  114  115
CONECT   35  116  117  118
CONECT   36   37  119  120
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  121
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  122
CONECT   45   46
CONECT   46   47  123  124
CONECT   47   48   62  125
CONECT   48   49
CONECT   49   50   60  126
CONECT   50   51   59
CONECT   51   52   52  127
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  128  129
CONECT   56   57   57
CONECT   57   58  130
CONECT   58   59   59
CONECT   60   61   62  131
CONECT   61  132
CONECT   62   63  133
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  134
CONECT   67  135
END
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SMILES for #<Metabolite:0x00007f5a58d40968>

CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007f5a58d40968>

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32?,33+,34+,38-/m1/s1
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Synonyms
ValueSource
(2E)-Octadecenoyl-CoAHMDB
(2E)-Octadecenoyl-coenzyme AHMDB
Molecular FormulaC39H68N7O17P3S
Average Mass1031.98
Monoisotopic Mass1031.360524011
IUPAC Name{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32?,33+,34+,38-/m1/s1
InChI KeyNBCCUIHOHUKBMK-XCRBYWPRSA-N