NP-MRD: Showing NP-Card for Tetracosahexaenoyl-CoA (NP0334199)

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Record Information

Version

2.0

Created at

2024-09-09 22:36:25 UTC

Updated at

2024-09-09 22:36:25 UTC

NP-MRD ID

NP0334199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetracosahexaenoyl-CoA

Description

(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA is is an intermediate in biosynthesis of unsaturated fatty acids. Tetracosahexaenoyl coA is the second to last step in the synthesis of docosahexaenoic acid (DHA) and is converted from (9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA via the enzyme fatty acid desaturase 2 (EC 1.14.19.-). It is then converted to (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA via the enzyme enoyl-CoA hydratase (EC 4.2.1.17). [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv1572004261606472D          

 90 92  0  0  1  0            999 V2000
   -3.0647   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   10.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   10.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   10.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   10.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   12.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   14.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2068   15.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9213   16.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0647    8.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9418   24.7123    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
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 14 13  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
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 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
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 39 38  1  0  0  0  0
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 42 37  1  0  0  0  0
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M  END


  Mrv1572004261606472D          

 90 92  0  0  1  0            999 V2000
   -3.0647   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   10.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   10.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   10.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    8.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   10.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    8.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   10.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   10.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   11.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   12.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   14.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   13.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   15.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   16.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679   22.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   24.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 34 30  1  1  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 41 37  2  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45  2  1  0  0  0  0
 45  3  1  0  0  0  0
 45 31  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 28  1  4  0  0  0
 47 35  2  0  0  0  0
 48 27  1  4  0  0  0
 48 43  2  0  0  0  0
 49 32  2  0  0  0  0
 49 41  1  0  0  0  0
 50 32  1  0  0  0  0
 50 42  2  0  0  0  0
 51 33  2  0  0  0  0
 51 37  1  0  0  0  0
 52 33  1  0  0  0  0
 52 42  1  0  0  0  0
 44 52  1  1  0  0  0
 53 35  1  0  0  0  0
 54 36  2  0  0  0  0
 38 55  1  1  0  0  0
 40 56  1  6  0  0  0
 57 43  1  0  0  0  0
 65 30  1  0  0  0  0
 66 31  1  0  0  0  0
 67 34  1  0  0  0  0
 67 44  1  0  0  0  0
 68 39  1  0  0  0  0
 70 58  1  0  0  0  0
 70 59  1  0  0  0  0
 70 60  2  0  0  0  0
 70 68  1  0  0  0  0
 71 61  1  0  0  0  0
 71 62  2  0  0  0  0
 71 65  1  0  0  0  0
 71 69  1  0  0  0  0
 72 63  1  0  0  0  0
 72 64  2  0  0  0  0
 72 66  1  0  0  0  0
 72 69  1  0  0  0  0
 73 29  1  0  0  0  0
 73 36  1  0  0  0  0
 74  5  1  0  0  0  0
 75  6  1  0  0  0  0
 76  8  1  0  0  0  0
 77  9  1  0  0  0  0
 78 11  1  0  0  0  0
 79 12  1  0  0  0  0
 80 14  1  0  0  0  0
 81 15  1  0  0  0  0
 82 17  1  0  0  0  0
 83 18  1  0  0  0  0
 84 20  1  0  0  0  0
 85 21  1  0  0  0  0
 34 86  1  6  0  0  0
 38 87  1  6  0  0  0
 88 39  1  0  0  0  0
 40 89  1  6  0  0  0
 44 90  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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)C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+/t34-,38+,39?,40+,44-/m1/s1

> <INCHI_KEY>
KRIFZIRXAAITHR-ZZLDRKJQSA-N

> <FORMULA>
C45H70N7O17P3S

> <MOLECULAR_WEIGHT>
1106.07

> <EXACT_MASS>
1105.37617599

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
110.46310314373395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
1.2172959813251911

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8898389175930657

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194754295378406

> <JCHEM_PKA_STRONGEST_BASIC>
6.45122579090359

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
281.1989000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      -5.721  21.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.158  34.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.078  34.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.721  19.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.387  18.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.387  17.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.053  16.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.720  17.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.386  16.477   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.948  17.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.948  18.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.281  19.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.281  21.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.948  21.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.948  23.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.386  24.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.386  25.717   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.948  26.487   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.948  28.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.386  28.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.386  30.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.720  31.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.720  32.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.386  33.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.948  32.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.283  33.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.617  32.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.282  32.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.949  33.417   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.619  43.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.618  36.497   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.406  47.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.476  48.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.953  44.197   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.950  32.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.281  33.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.914  49.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.390  44.715   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.360  43.571   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.618  33.417   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.321  49.934   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.753  47.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.284  32.647   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.620  46.049   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.618  34.957   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      26.482  51.466   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       7.616  33.417   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      12.951  33.417   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      27.567  49.029   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      25.999  46.871   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      23.507  49.934   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      23.246  47.456   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       8.950  31.107   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.281  34.957   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.922  44.554   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.952  32.647   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.284  31.107   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.505  42.179   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.566  39.890   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.391  40.004   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.055  39.784   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.515  42.451   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.492  38.807   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.412  38.807   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.619  41.887   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.952  37.267   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.114  45.729   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      22.680  42.065   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.952  40.347   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0      21.535  41.034   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      18.285  41.117   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0      16.952  38.807   0.000  0.00  0.00           P+0
HETATM   73  S   UNK     0       3.615  32.647   0.000  0.00  0.00           S+0
HETATM   74  H   UNK     0      -3.053  19.557   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.721  16.477   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.720  18.787   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.386  14.937   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.386  19.557   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.615  18.787   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.386  21.097   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.281  24.177   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.720  26.487   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.281  25.717   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.720  28.027   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.948  31.107   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      21.033  42.659   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      23.942  43.278   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      22.039  45.077   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      14.284  34.187   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      24.158  46.130   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   45                                                            
CONECT    3   45                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   74                                                  
CONECT    6    5    7   75                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   76                                                  
CONECT    9    8   10   77                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   78                                                  
CONECT   12   11   13   79                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   80                                                  
CONECT   15   14   16   81                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   82                                                  
CONECT   18   17   19   83                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   84                                                  
CONECT   21   20   22   85                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   36                                                       
CONECT   26   27   35                                                       
CONECT   27   26   48                                                       
CONECT   28   29   47                                                       
CONECT   29   28   73                                                       
CONECT   30   34   65                                                       
CONECT   31   45   66                                                       
CONECT   32   49   50                                                       
CONECT   33   51   52                                                       
CONECT   34   30   39   67   86                                             
CONECT   35   26   47   53                                                  
CONECT   36   25   54   73                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   55   87                                             
CONECT   39   34   38   68   88                                             
CONECT   40   43   45   56   89                                             
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   57                                                  
CONECT   44   38   52   67   90                                             
CONECT   45    2    3   31   40                                             
CONECT   46   41                                                            
CONECT   47   28   35                                                       
CONECT   48   27   43                                                       
CONECT   49   32   41                                                       
CONECT   50   32   42                                                       
CONECT   51   33   37                                                       
CONECT   52   33   42   44                                                  
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   40                                                            
CONECT   57   43                                                            
CONECT   58   70                                                            
CONECT   59   70                                                            
CONECT   60   70                                                            
CONECT   61   71                                                            
CONECT   62   71                                                            
CONECT   63   72                                                            
CONECT   64   72                                                            
CONECT   65   30   71                                                       
CONECT   66   31   72                                                       
CONECT   67   34   44                                                       
CONECT   68   39   70                                                       
CONECT   69   71   72                                                       
CONECT   70   58   59   60   68                                             
CONECT   71   61   62   65   69                                             
CONECT   72   63   64   66   69                                             
CONECT   73   29   36                                                       
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   34                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   44                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

View in JSmol

Synonyms

Value	Source
(2R)-4-({[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₄₅H₇₀N₇O₁₇P₃S

Average Mass

1106.0700 Da

Monoisotopic Mass

1105.37618 Da

IUPAC Name

(2R)-4-({[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,4S,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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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)C1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+/t34-,38+,39?,40+,44-/m1/s1

InChI Key

KRIFZIRXAAITHR-ZZLDRKJQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 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

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	4.44	ALOGPS
logP	1.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	281.2 m³·mol⁻¹	ChemAxon
Polarizability	110.46 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

Not Available

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetracosahexaenoyl-CoA (NP0334199)

MOL for NP0334199 (Tetracosahexaenoyl-CoA)

3D MOL for NP0334199 (Tetracosahexaenoyl-CoA)

3D SDF for NP0334199 (Tetracosahexaenoyl-CoA)

3D-SDF for NP0334199 (Tetracosahexaenoyl-CoA)

PDB for NP0334199 (Tetracosahexaenoyl-CoA)

3D PDB for NP0334199 (Tetracosahexaenoyl-CoA)

SMILES for NP0334199 (Tetracosahexaenoyl-CoA)

INCHI for NP0334199 (Tetracosahexaenoyl-CoA)

Structure for NP0334199 (Tetracosahexaenoyl-CoA)

3D Structure for NP0334199 (Tetracosahexaenoyl-CoA)