MiMeDB: Showing metabocard for 2-trans,5-cis-tetradecadienoyl-CoA (MMDBc0056432)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-07 21:48:24 UTC

Update Date

2023-12-14 16:53:40 UTC

Metabolite ID

MMDBc0056432

Metabolite Identification

Common Name

2-trans,5-cis-tetradecadienoyl-CoA

Description

2-trans,5-cis-tetradecadienoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. 2-trans,5-cis-tetradecadienoyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05301214362D          

 68 70  0  0  0  0            999 V2000
    4.7161   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8457   28.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0207   26.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608   19.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   20.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   24.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   25.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042   22.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898   22.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   31.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   28.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7727   36.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8529   34.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   32.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7187   23.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2654   35.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9878   33.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2427   33.0820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476   27.2345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3516   36.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   35.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1476   26.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1628   33.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4332   27.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842   37.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042   23.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   25.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1053   36.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6865   35.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5979   35.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779   34.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   23.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608   21.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4727   34.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8621   27.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8621   25.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   31.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0058   32.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   31.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148   30.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4648   30.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167   30.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5917   28.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898   31.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   28.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   33.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2898   29.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1989   32.0200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898   30.5345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042   29.2970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898   21.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3941   32.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026   33.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   32.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   26.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5373   34.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  4  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 24 20  1  1  0  0  0
 25 16  1  0  0  0  0
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 29 24  1  0  0  0  0
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 37 18  1  4  0  0  0
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 38 17  1  4  0  0  0
 38 33  2  0  0  0  0
 39 22  2  0  0  0  0
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 40 32  2  0  0  0  0
 41 23  2  0  0  0  0
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 34 42  1  1  0  0  0
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 28 45  1  6  0  0  0
 30 46  1  6  0  0  0
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 57 24  1  0  0  0  0
 57 34  1  0  0  0  0
 29 58  1  6  0  0  0
 60 48  1  0  0  0  0
 60 49  1  0  0  0  0
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 61 51  1  0  0  0  0
 61 52  2  0  0  0  0
 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 56  1  0  0  0  0
 62 59  1  0  0  0  0
 63 19  1  0  0  0  0
 63 26  1  0  0  0  0
 24 64  1  6  0  0  0
 28 65  1  1  0  0  0
 29 66  1  1  0  0  0
 30 67  1  6  0  0  0
 34 68  1  6  0  0  0
M  END


  Mrv0541 05301214362D          

 68 70  0  0  0  0            999 V2000
    4.7161   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8457   28.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0207   26.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463   18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608   18.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8608   19.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   20.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   24.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   25.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042   22.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898   22.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   31.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   28.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7727   36.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8529   34.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753   32.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7187   23.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2654   35.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3516   36.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1476   26.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4332   27.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842   37.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042   23.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4727   34.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8621   27.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3704   31.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148   30.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4648   30.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2898   31.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2898   29.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2898   30.5345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2898   21.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3941   32.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026   33.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5373   34.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 24 64  1  6  0  0  0
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 30 67  1  6  0  0  0
 34 68  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056432

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C=CCC=CCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
JVEFYXPCQBMMAA-QSGBVPJFSA-N

> <FORMULA>
C35H58N7O17P3S

> <MOLECULAR_WEIGHT>
973.858

> <EXACT_MASS>
973.282273691

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
93.99582885804291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
0.12380446602395993

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332602424179325

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251642490120661

> <JCHEM_PKA_STRONGEST_BASIC>
4.793759766901639

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
230.69920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   63  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   26                                                       
CONECT   16   17   25                                                       
CONECT   17   16   38                                                       
CONECT   18   19   37                                                       
CONECT   19   18   63                                                       
CONECT   20   24   55                                                       
CONECT   21   35   56                                                       
CONECT   22   39   40                                                       
CONECT   23   41   42                                                       
CONECT   24   20   29   57   64                                             
CONECT   25   16   37   43                                                  
CONECT   26   15   44   63                                                  
CONECT   27   31   32   41                                                  
CONECT   28   29   34   45   65                                             
CONECT   29   24   28   58   66                                             
CONECT   30   33   35   46   67                                             
CONECT   31   27   36   39                                                  
CONECT   32   27   40   42                                                  
CONECT   33   30   38   47                                                  
CONECT   34   28   42   57   68                                             
CONECT   35    2    3   21   30                                             
CONECT   36   31                                                            
CONECT   37   18   25                                                       
CONECT   38   17   33                                                       
CONECT   39   22   31                                                       
CONECT   40   22   32                                                       
CONECT   41   23   27                                                       
CONECT   42   23   32   34                                                  
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   30                                                            
CONECT   47   33                                                            
CONECT   48   60                                                            
CONECT   49   60                                                            
CONECT   50   60                                                            
CONECT   51   61                                                            
CONECT   52   61                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   20   61                                                       
CONECT   56   21   62                                                       
CONECT   57   24   34                                                       
CONECT   58   29   60                                                       
CONECT   59   61   62                                                       
CONECT   60   48   49   50   58                                             
CONECT   61   51   52   55   59                                             
CONECT   62   53   54   56   59                                             
CONECT   63   19   26                                                       
CONECT   64   24                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₅₈N₇O₁₇P₃S

Average Mass

973.858

Monoisotopic Mass

973.282273691

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetradeca-2,5-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetradeca-2,5-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C=CCC=CCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1

InChI Key

JVEFYXPCQBMMAA-QSGBVPJFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.49 g/L	ALOGPS
logP	2.24	ALOGPS
logP	0.12	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	230.7 m³·mol⁻¹	ChemAxon
Polarizability	94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2945000202-06d46504820824f10df2	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-1973200000-5d5495371609fe975a18	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1921000000-617dfacce0915db77fac	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-4951233506-655ff85631ac3c803464	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3910201000-1905a29a2ed4f46beeca	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-5900100000-f27b2478baa8a95e572d	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25200778

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 2-trans,5-cis-tetradecadienoyl-CoA (MMDBc0056432)

MOL for #<Metabolite:0x00007fed14baf898>

3D MOL for #<Metabolite:0x00007fed14baf898>

3D SDF for #<Metabolite:0x00007fed14baf898>

3D-SDF for #<Metabolite:0x00007fed14baf898>

PDB for #<Metabolite:0x00007fed14baf898>

3D PDB for #<Metabolite:0x00007fed14baf898>

SMILES for #<Metabolite:0x00007fed14baf898>

INCHI for #<Metabolite:0x00007fed14baf898>

Structure for #<Metabolite:0x00007fed14baf898>

3D Structure for #<Metabolite:0x00007fed14baf898>