NP-MRD: Showing NP-Card for Malonyl-CoA (NP0044444)

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Record Information

Version

2.0

Created at

2022-02-14 20:56:51 UTC

Updated at

2022-03-10 22:21:39 UTC

NP-MRD ID

NP0044444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malonyl-CoA

Description

Malonyl-CoA, also known as malonyl CoA or CoA, malonyl, belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Malonyl-CoA is a strong basic compound (based on its pKa). Within humans, malonyl-CoA participates in a number of enzymatic reactions. In particular, malonyl-CoA can be biosynthesized from acetyl-CoA through the action of the enzyme acetyl-CoA carboxylase 1. In addition, malonyl-CoA can be converted into malonic acid and coenzyme A; which is catalyzed by the enzyme fatty acid synthase. Malonyl/acetyl transferase domain. Malonyl-CoA is a highly regulated molecule in fatty acid synthesis; as such, it inhibits the rate-limiting step in beta-oxidation of fatty acids. Malonyl-CoA inhibits fatty acids from associating with carnitine by regulating the enzyme carnitine acyltransferase, thereby preventing them from entering the mitochondria, where fatty acid oxidation and degradation occur. Malonyl-CoA is formed by carboxylating acetyl-CoA using the enzyme acetyl-CoA carboxylase. MCAT serves to transfer malonate from malonyl-CoA to the terminal thiol of holo-acyl carrier protein (ACP). In humans, malonyl-CoA is involved in fatty acid biosynthesis. In the former, it provides 2-carbon units to fatty acids and commits them to fatty acid chain synthesis. Malonyl-CoA is a potentially toxic compound. Malonyl-CoA is a coenzyme A derivative of malonic acid. MCAT is also involved in bacterial polyketide biosynthesis. The enzyme MCAT together with an acyl carrier protein (ACP), and a polyketide synthase (PKS) and chain-length factor heterodimer, constitutes the minimal PKS of type II polyketides. One molecule of acetyl-CoA joins with a molecule of bicarbonate, requiring energy rendered from ATP.Malonyl-CoA is utilised in fatty acid biosynthesis by the enzyme malonyl coenzyme A:Acyl carrier protein transacylase (MCAT). It plays a key role in chain elongation in fatty acid biosynthesis and polyketide biosynthesis. Malonyl-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


  Mrv1652306222023492D          

 59 61  0  0  1  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9660   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 12  8  1  1  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  4  0  0  0
 26 13  2  0  0  0  0
 27  4  1  4  0  0  0
 27 22  2  0  0  0  0
 28 10  2  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 21  2  0  0  0  0
 30 11  2  0  0  0  0
 30 16  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 14  1  0  0  0  0
 35 15  2  0  0  0  0
 17 36  1  6  0  0  0
 37 19  1  0  0  0  0
 38 22  1  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 12  1  0  0  0  0
 48 23  1  0  0  0  0
 18 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  6  1  0  0  0  0
 54 15  1  0  0  0  0
 12 55  1  6  0  0  0
 17 56  1  1  0  0  0
 18 57  1  1  0  0  0
 58 19  1  0  0  0  0
 23 59  1  6  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    1.1233   -1.3317    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.1321    1.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9598    0.8675    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    0.4497    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    0.8831    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.5545   -0.3058 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.8975    3.0451   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.0396   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    1.0915   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.6397   -1.5151 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.7389    2.9157   -1.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.4418   -2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    2.0168   -1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    0.9473   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    1.2524   -1.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0178    0.1740   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357   -0.3884   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9492   -1.7697   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -2.2042   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1086   -3.5353   -1.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0439   -3.9340   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058   -5.1821   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3302   -6.3388   -0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -5.2635    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1969   -2.9312    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3183   -2.8292   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3188    0.3913    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.4012    1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.3884   -0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.3601   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    0.7027   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    1.6558   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005    2.4992   -2.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275    1.6909   -0.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5068    2.5714   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7443    1.8759   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605    0.7679   -0.0112 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6617   -1.5981    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5331   -2.4445    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2030   -0.9604    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.0080    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.9179    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.7781    3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.6462    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.9163    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.3764    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -0.2597   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    1.7864   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.1943   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    0.8214   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.0086   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451    2.1971   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580    0.2198   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7815   -1.5910   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1137   -6.6905   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708   -6.8174   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4869    1.7544    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1410    2.1392    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    1.8709   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907    0.0323   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7152    3.1483    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    3.3306   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5422    2.6306   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    1.2948   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6395   -2.0482    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7993   -1.0766    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4634   -3.8943   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 54  1  0
 52 53  2  0
 36  2  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  1
 10 12  1  0
 10 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 31  1  6
 32 34  1  0
 32 35  1  0
 32 33  2  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
 36 78  1  1
 37 79  1  0
 39 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 44 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  6
 17 68  1  1
 19 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 28 73  1  1
 29 74  1  0
 30 75  1  1
 34 76  1  0
 35 77  1  0
M  END


  Mrv1652306222023492D          

 59 61  0  0  1  0            999 V2000
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   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 12  8  1  1  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  4  0  0  0
 26 13  2  0  0  0  0
 27  4  1  4  0  0  0
 27 22  2  0  0  0  0
 28 10  2  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 21  2  0  0  0  0
 30 11  2  0  0  0  0
 30 16  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 14  1  0  0  0  0
 35 15  2  0  0  0  0
 17 36  1  6  0  0  0
 37 19  1  0  0  0  0
 38 22  1  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 12  1  0  0  0  0
 48 23  1  0  0  0  0
 18 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  6  1  0  0  0  0
 54 15  1  0  0  0  0
 12 55  1  6  0  0  0
 17 56  1  1  0  0  0
 18 57  1  1  0  0  0
 58 19  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(O)=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)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
LTYOQGRJFJAKNA-VFLPNFFSSA-N

> <FORMULA>
C24H38N7O19P3S

> <MOLECULAR_WEIGHT>
853.58

> <EXACT_MASS>
853.115602295

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.33796477662072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-5.989775961268886

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.894671247515889

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820480609980446

> <JCHEM_PKA_STRONGEST_BASIC>
4.198301701266371

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
178.55210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -3.238  27.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.698  29.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.200  27.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.867  28.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.201  28.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.535  27.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.536  28.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.804  29.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802  29.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.590  25.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.661  23.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.137  28.406   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.534  28.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.870  27.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.202  27.636   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.098  23.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.575  27.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.544  29.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.134  27.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.505  22.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.938  24.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.199  28.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.805  26.555   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.468  28.406   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -18.666  21.138   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       6.868  27.636   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.533  27.636   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -19.751  23.575   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -18.183  25.733   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -15.692  22.670   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -15.431  25.148   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       5.534  29.946   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.203  28.406   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.870  26.096   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.202  26.096   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -17.106  28.049   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.134  26.096   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.199  29.946   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.690  30.425   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.751  32.714   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.576  32.600   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.366  27.843   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.906  30.510   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.239  27.843   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.699  30.510   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.470  28.406   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.135  28.406   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.299  26.875   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -14.864  30.539   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.803  29.946   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -13.720  31.570   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0      -9.136  29.176   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0      -6.469  29.176   0.000  0.00  0.00           P+0
HETATM   54  S   UNK     0      10.869  28.406   0.000  0.00  0.00           S+0
HETATM   55  H   UNK     0     -13.218  29.944   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -16.127  29.326   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -14.224  27.526   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.134  29.176   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -16.343  26.474   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3    4   13                                                       
CONECT    4    3   27                                                       
CONECT    5    6   26                                                       
CONECT    6    5   54                                                       
CONECT    7   14   15                                                       
CONECT    8   12   46                                                       
CONECT    9   24   47                                                       
CONECT   10   28   29                                                       
CONECT   11   30   31                                                       
CONECT   12    8   18   48   55                                             
CONECT   13    3   26   32                                                  
CONECT   14    7   33   34                                                  
CONECT   15    7   35   54                                                  
CONECT   16   20   21   30                                                  
CONECT   17   18   23   36   56                                             
CONECT   18   12   17   49   57                                             
CONECT   19   22   24   37   58                                             
CONECT   20   16   25   28                                                  
CONECT   21   16   29   31                                                  
CONECT   22   19   27   38                                                  
CONECT   23   17   31   48   59                                             
CONECT   24    1    2    9   19                                             
CONECT   25   20                                                            
CONECT   26    5   13                                                       
CONECT   27    4   22                                                       
CONECT   28   10   20                                                       
CONECT   29   10   21                                                       
CONECT   30   11   16                                                       
CONECT   31   11   21   23                                                  
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   19                                                            
CONECT   38   22                                                            
CONECT   39   51                                                            
CONECT   40   51                                                            
CONECT   41   51                                                            
CONECT   42   52                                                            
CONECT   43   52                                                            
CONECT   44   53                                                            
CONECT   45   53                                                            
CONECT   46    8   52                                                       
CONECT   47    9   53                                                       
CONECT   48   12   23                                                       
CONECT   49   18   51                                                       
CONECT   50   52   53                                                       
CONECT   51   39   40   41   49                                             
CONECT   52   42   43   46   50                                             
CONECT   53   44   45   47   50                                             
CONECT   54    6   15                                                       
CONECT   55   12                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   23                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
Malonyl CoA	HMDB
Malonyl coenzyme A	HMDB
Malonyl-coenzyme A	HMDB
Omega-carboxyacyl-CoA	HMDB
Omega-carboxyacyl-coenzyme A	HMDB
S-(Hydrogen malonyl)coenzyme A	HMDB
S-(Hydrogen propanedioate	HMDB
S-(Hydrogen propanedioate) CoA	HMDB
S-(Hydrogen propanedioate) coenzyme A	HMDB
S-(Hydrogen propanedioic acid	HMDB
a, Malonyl coenzyme	HMDB
CoA, Malonyl	HMDB
coenzyme A, Malonyl	HMDB

Chemical Formula

C₂₄H₃₈N₇O₁₉P₃S

Average Mass

853.5800 Da

Monoisotopic Mass

853.11560 Da

IUPAC Name

3-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-3-oxopropanoic acid

Traditional Name

3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-3-oxopropanoic acid

CAS Registry Number

524-14-1

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(O)=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)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1

InChI Key

LTYOQGRJFJAKNA-VFLPNFFSSA-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
Abelmoschus esculentus	FooDB	FooDB
Acorus calamus	Plant	KNApSAcK
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arabidopsis thaliana	Plant	KNApSAcK
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	Plant	KNApSAcK
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	Plant	KNApSAcK
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Gentiana lutea L. var. aurantiaca	Plant	KNApSAcK
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Medicago truncatula	Plant	KNApSAcK
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Nympaea spp.	-	KNApSAcK
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	Plant	KNApSAcK
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	Plant	KNApSAcK
Spinacia oleracea	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis rupestris	Plant	KNApSAcK
Vitis vinifera L.	Plant	KNApSAcK
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

1,3-dicarbonyl compounds

Alternative Parents

Substituents

1,3-dicarbonyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-oxo monocarboxylic acid (CHEBI:16256 )
Oxo fatty acids (LMFA01060193 )

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	-0.5	ALOGPS
logP	-6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.2	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	74.34 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

HMDB0001175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15531

Good Scents ID

Not Available

References

General References

Napal L, Dai J, Treber M, Haro D, Marrero PF, Woldegiorgis G: A single amino acid change (substitution of the conserved Glu-590 with alanine) in the C-terminal domain of rat liver carnitine palmitoyltransferase I increases its malonyl-CoA sensitivity close to that observed with the muscle isoform of the enzyme. J Biol Chem. 2003 Sep 5;278(36):34084-9. doi: 10.1074/jbc.M305826200. Epub 2003 Jun 25. [PubMed:12826662 ]
Kuhl JE, Ruderman NB, Musi N, Goodyear LJ, Patti ME, Crunkhorn S, Dronamraju D, Thorell A, Nygren J, Ljungkvist O, Degerblad M, Stahle A, Brismar TB, Andersen KL, Saha AK, Efendic S, Bavenholm PN: Exercise training decreases the concentration of malonyl-CoA and increases the expression and activity of malonyl-CoA decarboxylase in human muscle. Am J Physiol Endocrinol Metab. 2006 Jun;290(6):E1296-303. doi: 10.1152/ajpendo.00341.2005. Epub 2006 Jan 24. [PubMed:16434556 ]
Odland LM, Howlett RA, Heigenhauser GJ, Hultman E, Spriet LL: Skeletal muscle malonyl-CoA content at the onset of exercise at varying power outputs in humans. Am J Physiol. 1998 Jun;274(6):E1080-5. doi: 10.1152/ajpendo.1998.274.6.E1080. [PubMed:9611159 ]
Bandyopadhyay GK, Yu JG, Ofrecio J, Olefsky JM: Increased malonyl-CoA levels in muscle from obese and type 2 diabetic subjects lead to decreased fatty acid oxidation and increased lipogenesis; thiazolidinedione treatment reverses these defects. Diabetes. 2006 Aug;55(8):2277-85. doi: 10.2337/db06-0062. [PubMed:16873691 ]
Pender C, Trentadue AR, Pories WJ, Dohm GL, Houmard JA, Youngren JF: Expression of genes regulating malonyl-CoA in human skeletal muscle. J Cell Biochem. 2006 Oct 15;99(3):860-7. doi: 10.1002/jcb.20944. [PubMed:16721829 ]

Showing NP-Card for Malonyl-CoA (NP0044444)

MOL for NP0044444 (Malonyl-CoA)

3D MOL for NP0044444 (Malonyl-CoA)

3D SDF for NP0044444 (Malonyl-CoA)

3D-SDF for NP0044444 (Malonyl-CoA)

PDB for NP0044444 (Malonyl-CoA)

3D PDB for NP0044444 (Malonyl-CoA)

SMILES for NP0044444 (Malonyl-CoA)

INCHI for NP0044444 (Malonyl-CoA)

Structure for NP0044444 (Malonyl-CoA)

3D Structure for NP0044444 (Malonyl-CoA)