NP-MRD: Showing NP-Card for L-Citramalyl-CoA (NP0087497)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:18 UTC

Updated at

2022-05-11 16:51:18 UTC

NP-MRD ID

NP0087497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-Citramalyl-CoA

Description

L-Citramalyl-CoA, also known as (3S)-citramalyl-CoA, belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. L-Citramalyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220382D          

 58 60  0  0  1  0            999 V2000
   38.0663   -8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0663   -9.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892   -7.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9123   -8.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9123   -9.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892  -10.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0527   -8.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4262   -8.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0527   -9.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892   -7.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6073  -11.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.3832  -11.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0049  -11.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9952  -10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0173  -11.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.6003  -12.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3397  -12.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9971  -10.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8462  -10.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2833  -12.5610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2833  -11.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4052  -12.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8997  -13.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9406   -9.7796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.9406   -8.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0076  -10.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5569  -10.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1019   -9.8070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1019   -8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1689  -10.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7183  -10.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4602   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1577  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8604   -9.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5579  -10.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2605   -9.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9582  -10.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6607   -9.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3583  -10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0609   -9.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7635  -10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4660   -9.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2945  -10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2674  -10.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3534  -11.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6234   -9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5136   -9.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5529  -11.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7575  -10.2248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677  -10.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6678   -9.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3679  -10.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0575   -9.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677  -11.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675   -9.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0577   -9.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2023   -9.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   -8.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 50  2  0  0  0  0
 55 50  1  0  0  0  0
 56 53  2  0  0  0  0
 49 53  1  0  0  0  0
 51 57  1  6  0  0  0
 51 58  1  1  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    2.1794   -0.8775   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.1902   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    1.5799   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.0510   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    1.0559   -1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.9069   -0.8248 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.0002   -0.1228   -1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    2.3584   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.3452    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.0850    1.5339 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.3418    2.3633    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.5849    3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    0.0837    1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282   -0.4277    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.3021    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9744   -0.7225    1.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873   -1.7142    1.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2255   -1.0436    1.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7107   -0.3960    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8747    0.1481    2.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1605   -0.1322    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2281    0.1727   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2991    0.9383    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1975   -0.2772   -1.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1755   -1.0066   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1589   -1.2902   -0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1341   -0.8771    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6156   -2.6876    0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5203   -3.2824   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088   -1.9082   -0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0525   -1.1393   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088   -1.1232   -2.9378 P   0  0  1  0  0  5  0  0  0  0  0  0
   -8.7637   -1.9261   -3.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785    0.4227   -3.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -1.8864   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.1077   -2.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9533    1.1382   -2.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.3799   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.5482   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -0.5203   -2.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1824   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    0.9148   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    1.2101   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079    0.6803   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    2.1348   -0.9307 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    2.4512   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    3.4237   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    2.6098    1.5008 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0304    1.2288    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361    0.9661    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832    0.4292    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223   -0.6736    2.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2124   -1.5230    3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -0.0387    2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934   -1.5367    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375   -2.1960    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580   -1.6114    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.5417    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7420   -1.0338    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.5812   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    1.8108    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    2.3519   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.2144    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -0.9405   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    2.3000   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    1.4488    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.0495    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245    0.4659   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -2.1486    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8938   -2.2140    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1947    0.4749    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2003   -1.3502   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0135   -3.5322    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4381    1.8020   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787    2.5838   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.8857   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    1.5138   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    4.3348   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    3.7105   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    1.0448    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001   -0.0058    3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498   -2.2389    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -2.1048    3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   -0.8820    4.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6184    0.3913    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6369   -1.3643    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  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 53  1  0
 52 54  1  6
 52 55  1  0
 55 57  1  0
 55 56  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  6
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  6
 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 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 31  1  1
 32 34  1  0
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 32 33  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 21 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 30 15  1  0
 27 18  1  0
 22 21  1  0
 36 81  1  6
 37 82  1  0
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 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
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 47 91  1  0
 47 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
 53 96  1  0
 53 97  1  0
 54 98  1  0
 57 99  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 28 76  1  1
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 19 72  1  0
 25 75  1  0
 23 73  1  0
 23 74  1  0
M  END


  Mrv0541 02231220382D          

 58 60  0  0  1  0            999 V2000
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   38.0663   -9.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892   -7.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9123   -8.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9123   -9.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892  -10.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0527   -8.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4262   -8.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0527   -9.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9892   -7.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6073  -11.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.3832  -11.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0049  -11.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9952  -10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0173  -11.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.6003  -12.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9971  -10.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8462  -10.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4052  -12.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8997  -13.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9406   -9.7796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0076  -10.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1019   -9.8070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1019   -8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1689  -10.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7183  -10.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4602   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1577  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8604   -9.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5579  -10.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2605   -9.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9582  -10.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6607   -9.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3583  -10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0609   -9.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7635  -10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4660   -9.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2945  -10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2674  -10.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3534  -11.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6234   -9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5136   -9.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5529  -11.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7575  -10.2248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677  -10.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6678   -9.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3679  -10.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0575   -9.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677  -11.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675   -9.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0577   -9.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2023   -9.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   -8.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 50  2  0  0  0  0
 55 50  1  0  0  0  0
 56 53  2  0  0  0  0
 49 53  1  0  0  0  0
 51 57  1  6  0  0  0
 51 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17+,18?,19+,23-,26+/m1/s1

> <INCHI_KEY>
XYGOWHUIVNMEIA-KKAINBEZSA-N

> <FORMULA>
C26H42N7O20P3S

> <MOLECULAR_WEIGHT>
897.633

> <EXACT_MASS>
897.141817045

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30823781450394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(2-{3-[(2R)-3-[({[({[(2R,4S,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]-2-hydroxy-2-methyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-7.445084639089217

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.822306096161392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8240401672165274

> <JCHEM_PKA_STRONGEST_BASIC>
4.956401122609538

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
189.15280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(2-{3-[(2R)-3-{[({[(2R,4S,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]-2-hydroxy-2-methyl-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      71.057 -15.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      71.057 -17.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      72.780 -14.807   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      74.503 -15.802   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      74.503 -17.791   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      72.780 -18.786   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      69.165 -15.187   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      67.996 -16.797   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      69.165 -18.406   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      72.780 -13.073   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      68.334 -22.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      66.049 -22.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      65.342 -20.847   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      67.191 -19.683   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      69.099 -20.776   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      68.321 -24.061   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      65.967 -24.061   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      65.328 -19.048   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      63.180 -19.048   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      63.996 -23.447   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      63.996 -21.834   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      62.356 -24.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      63.279 -25.266   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      61.489 -18.255   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      61.489 -16.641   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      59.747 -19.099   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      60.773 -20.074   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      58.057 -18.306   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      58.057 -16.693   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      56.315 -19.150   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      57.341 -20.125   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.926 -18.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.228 -19.102   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.539 -18.356   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      45.842 -19.118   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.153 -18.372   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.455 -19.134   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      49.767 -18.388   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.069 -19.150   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.380 -18.404   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.692 -19.150   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      55.003 -18.404   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.816 -20.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.632 -20.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      51.060 -20.659   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      53.430 -17.264   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      51.359 -17.264   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      45.832 -20.627   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      40.614 -19.086   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      35.406 -19.085   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.713 -18.331   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.020 -19.085   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.307 -18.332   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      35.406 -20.595   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      34.099 -18.331   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      39.308 -16.833   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      35.844 -16.823   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      37.686 -16.746   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   53                                                       
CONECT   50   51   54   55                                                  
CONECT   51   50   52   57   58                                             
CONECT   52   51   53                                                       
CONECT   53   52   56   49                                                  
CONECT   54   50                                                            
CONECT   55   50                                                            
CONECT   56   53                                                            
CONECT   57   51                                                            
CONECT   58   51                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
(3S)-Citramalyl-CoA	HMDB
(3S)-Citramalyl-coenzyme A	HMDB
(2S)-4-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoate	HMDB
(2S)-4-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-hydroxy-2-methyl-4-oxobutanoate	HMDB
(2S)-4-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid	HMDB

Chemical Formula

C₂₆H₄₂N₇O₂₀P₃S

Average Mass

897.6330 Da

Monoisotopic Mass

897.14182 Da

IUPAC Name

(2S)-4-[(2-{3-[(2R)-3-[({[({[(2R,4S,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]-2-hydroxy-2-methyl-4-oxobutanoic acid

Traditional Name

(2S)-4-[(2-{3-[(2R)-3-{[({[(2R,4S,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]-2-hydroxy-2-methyl-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17+,18?,19+,23-,26+/m1/s1

InChI Key

XYGOWHUIVNMEIA-KKAINBEZSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Hydroxy fatty acid
Monoalkyl phosphate
Thia fatty acid
Imidolactam
Fatty amide
Alpha-hydroxy acid
Hydroxy acid
Alkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tertiary alcohol
Imidazole
Azole
Heteroaromatic compound
Tetrahydrofuran
Carbothioic s-ester
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxamide group
Thiocarboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Thiocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
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	-0.48	ALOGPS
logP	-7.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	189.15 m³·mol⁻¹	ChemAxon
Polarizability	78.31 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

HMDB0006345

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023897

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01011

BioCyc ID

Not Available

BiGG ID

36606

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for L-Citramalyl-CoA (NP0087497)

MOL for NP0087497 (L-Citramalyl-CoA)

3D MOL for NP0087497 (L-Citramalyl-CoA)

3D SDF for NP0087497 (L-Citramalyl-CoA)

3D-SDF for NP0087497 (L-Citramalyl-CoA)

PDB for NP0087497 (L-Citramalyl-CoA)

3D PDB for NP0087497 (L-Citramalyl-CoA)

SMILES for NP0087497 (L-Citramalyl-CoA)

INCHI for NP0087497 (L-Citramalyl-CoA)

Structure for NP0087497 (L-Citramalyl-CoA)

3D Structure for NP0087497 (L-Citramalyl-CoA)