NP-MRD: Showing NP-Card for Erucoyl-CoA (NP0044533)

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Record Information

Version

2.0

Created at

2022-02-14 20:58:24 UTC

Updated at

2022-03-10 22:20:39 UTC

NP-MRD ID

NP0044533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erucoyl-CoA

Description

Erucoyl-CoA, also known as C22:1(N-9) -CoA, belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Thus, erucoyl-CoA is considered to be a fatty ester lipid molecule. Erucoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Erucoyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042000402D          

 71 73  0  0  1  0            999 V2000
    6.4407  -15.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407  -16.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261  -15.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261  -17.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116  -16.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552  -15.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698  -15.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551  -17.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697  -16.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843  -15.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986  -15.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842  -17.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2985  -16.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131  -15.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274  -15.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0129  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4418  -15.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1562  -15.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415  -17.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560  -16.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946  -17.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5783  -16.7361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3248  -10.2196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6574   -9.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699  -11.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9898  -10.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2447  -11.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5548  -11.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638  -14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493  -14.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348  -14.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922  -13.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4633  -12.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776  -11.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -9.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922  -10.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -9.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776  -10.9605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4632  -10.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1463  -10.5479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2051   -9.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7597  -13.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095   -9.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228  -10.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4451   -9.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372  -10.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228  -11.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2655   -9.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1519  -10.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4373  -11.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1519  -11.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662  -10.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638  -15.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783  -15.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 60  1  1  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 27 30  1  6  0  0  0
 28 54  1  1  0  0  0
 29 28  1  0  0  0  0
 29 55  1  6  0  0  0
 35 32  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 38 36  1  0  0  0  0
 35 34  1  0  0  0  0
 38 37  2  0  0  0  0
 38 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 45  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  6  0  0  0
 45 52  1  0  0  0  0
 52 46  1  0  0  0  0
 46 53  1  0  0  0  0
 53 47  1  0  0  0  0
 52 48  2  0  0  0  0
 52 49  1  0  0  0  0
 53 50  2  0  0  0  0
 53 51  1  0  0  0  0
 54 47  1  0  0  0  0
 55 58  1  0  0  0  0
 58 56  1  0  0  0  0
 58 57  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  1  0  0  0  0
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 63 61  2  0  0  0  0
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 65 62  2  0  0  0  0
 66 63  1  0  0  0  0
 65 63  1  0  0  0  0
 67 64  2  0  0  0  0
 68 66  2  0  0  0  0
 69 66  1  0  0  0  0
 68 67  1  0  0  0  0
 31 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 24  1  0  0  0  0
M  END

     RDKit          3D

147149  0  0  0  0  0  0  0  0999 V2000
    0.8410   -7.4742   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -8.2705   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -7.2654   -2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -7.9988   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3979   -6.3205   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -5.4887   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184   -4.6195    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -3.6414    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -3.5107    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -4.3706    2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0878   -1.2029    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.3057    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.1700    3.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2422    0.5830    5.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4681    2.2577    4.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0044533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
OWGHRDKRIGXBJM-SPZFTOIUSA-N

> <FORMULA>
C43H76N7O17P3S

> <MOLECULAR_WEIGHT>
1088.09

> <EXACT_MASS>
1087.423126183

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
113.45027407210799

> <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-[(13Z)-docos-13-enoylsulfanyl]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>
3.86

> <JCHEM_LOGP>
2.903799712185376

> <ALOGPS_LOGS>
-3.69

> <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>
265.37050000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      12.023 -29.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.023 -31.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.689 -28.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.689 -31.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.355 -31.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.356 -28.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.690 -29.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.356 -31.986   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.690 -31.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.024 -28.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.357 -29.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.024 -31.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.357 -31.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.691 -28.907   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.024 -29.677   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.691 -31.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.024 -31.217   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.358 -28.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.692 -29.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.357 -31.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.691 -31.217   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.017 -32.005   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.017 -33.545   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       6.679 -31.241   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      19.273 -19.077   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.027 -18.171   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.797 -20.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.781 -19.077   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.257 -20.541   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.702 -21.787   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       5.346 -27.390   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.012 -26.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.678 -27.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.399 -24.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.012 -25.080   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.399 -22.770   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       2.731 -22.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.065 -22.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.733 -20.460   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.629 -18.356   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.399 -19.689   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.169 -18.356   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.065 -20.460   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.731 -19.689   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.066 -19.689   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.147 -19.689   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.227 -19.689   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.606 -18.149   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.606 -21.230   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.687 -18.149   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.687 -21.230   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0       9.606 -19.689   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0      12.687 -19.689   0.000  0.00  0.00           P+0
HETATM   54  C   UNK     0      15.316 -18.601   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.351 -21.787   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.811 -23.327   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.892 -23.327   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      16.351 -23.327   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      16.351 -24.868   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      20.738 -18.601   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      21.883 -19.631   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.364 -17.193   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.216 -18.861   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      21.883 -21.171   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      22.896 -17.354   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      24.550 -19.631   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.216 -21.941   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      24.550 -21.171   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      25.884 -18.861   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       5.346 -28.931   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.679 -29.701   0.000  0.00  0.00           C+0
CONECT    1    3    6                                                       
CONECT    2    4    8                                                       
CONECT    3    1                                                            
CONECT    4    2    5                                                       
CONECT    5    4   22                                                       
CONECT    6    1    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9                                                       
CONECT    9    8   12                                                       
CONECT   10    7   11                                                       
CONECT   11   10   14                                                       
CONECT   12    9   13                                                       
CONECT   13   12   16                                                       
CONECT   14   11   15                                                       
CONECT   15   14   18                                                       
CONECT   16   13   17                                                       
CONECT   17   16   20                                                       
CONECT   18   15   19                                                       
CONECT   19   18   21                                                       
CONECT   20   17   21                                                       
CONECT   21   19   20                                                       
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   71                                                       
CONECT   25   60   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29   30                                                  
CONECT   28   26   54   29                                                  
CONECT   29   27   28   55                                                  
CONECT   30   27                                                            
CONECT   31   32   70                                                       
CONECT   32   35   31   33                                                  
CONECT   33   32                                                            
CONECT   34   36   35                                                       
CONECT   35   32   34                                                       
CONECT   36   34   38                                                       
CONECT   37   38                                                            
CONECT   38   36   37   43                                                  
CONECT   39   41   45                                                       
CONECT   40   41                                                            
CONECT   41   43   39   40   42                                             
CONECT   42   41                                                            
CONECT   43   38   41   44                                                  
CONECT   44   43                                                            
CONECT   45   39   52                                                       
CONECT   46   52   53                                                       
CONECT   47   53   54                                                       
CONECT   48   52                                                            
CONECT   49   52                                                            
CONECT   50   53                                                            
CONECT   51   53                                                            
CONECT   52   45   46   48   49                                             
CONECT   53   46   47   50   51                                             
CONECT   54   28   47                                                       
CONECT   55   29   58                                                       
CONECT   56   58                                                            
CONECT   57   58                                                            
CONECT   58   55   56   57   59                                             
CONECT   59   58                                                            
CONECT   60   25   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60   65                                                       
CONECT   63   61   66   65                                                  
CONECT   64   61   67                                                       
CONECT   65   62   63                                                       
CONECT   66   63   68   69                                                  
CONECT   67   64   68                                                       
CONECT   68   66   67                                                       
CONECT   69   66                                                            
CONECT   70   31   71                                                       
CONECT   71   70   24                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

View in JSmol

Synonyms

Value	Source
13cis-Docosenoyl-CoA	ChEBI
13Z-Docosenoyl-CoA	ChEBI
13Z-Docosenoyl-coenzyme A	ChEBI
C22:1(N-9) -CoA	ChEBI
C22:1(N-9)-CoA	ChEBI
(13Z)-Docosenoyl-CoA	Kegg
erucoyl-coenzyme A	SMPDB, HMDB
CoA(22:1(13Z))	SMPDB, HMDB
Erucoyl-CoA	SMPDB, HMDB
Ercoyl-coenzyme A	HMDB
Erucyl-CoA	HMDB
Erucyl-coenzyme A	HMDB
S-Erucyl-coenzyme A	HMDB

Chemical Formula

C₄₃H₇₆N₇O₁₇P₃S

Average Mass

1088.0900 Da

Monoisotopic Mass

1087.42313 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCC(=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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1

InChI Key

OWGHRDKRIGXBJM-SPZFTOIUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	CannabisDB	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:74106 )
11,12-saturated fatty acyl-CoA (CHEBI:74106 )
unsaturated fatty acyl-CoA (CHEBI:74106 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.86	ALOGPS
logP	2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	265.37 m³·mol⁻¹	ChemAxon
Polarizability	113.45 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

External Links

HMDB ID

HMDB0062217

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16531

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448925

PDB ID

Not Available

ChEBI ID

74106

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erucoyl-CoA (NP0044533)

MOL for NP0044533 (Erucoyl-CoA)

3D MOL for NP0044533 (Erucoyl-CoA)

3D SDF for NP0044533 (Erucoyl-CoA)

3D-SDF for NP0044533 (Erucoyl-CoA)

PDB for NP0044533 (Erucoyl-CoA)

3D PDB for NP0044533 (Erucoyl-CoA)

SMILES for NP0044533 (Erucoyl-CoA)

INCHI for NP0044533 (Erucoyl-CoA)

Structure for NP0044533 (Erucoyl-CoA)

3D Structure for NP0044533 (Erucoyl-CoA)