Hmdb loader

Showing metabocard for Anteisopentacosanoyl-CoA (HMDB0112241)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 16:48:29 UTC
Update Date2022-03-07 03:18:06 UTC
HMDB IDHMDB0112241
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnteisopentacosanoyl-CoA
DescriptionAnteisopentacosanoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Anteisopentacosanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563873233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112241 (Anteisopentacosanoyl-CoA)

            LMFA07050332
  Mrv1652309151720242D          

 74 76  0  0  0  0            999 V2000
   14.0079  -19.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3405  -19.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530  -20.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6730  -19.7904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9280  -20.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2379  -21.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477  -24.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188  -24.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -22.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -23.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -21.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472  -21.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616  -21.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906  -20.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636  -19.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -20.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886  -19.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616  -20.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1471  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -19.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -20.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -19.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -20.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -20.1188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -20.1188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884  -19.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -21.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180  -22.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680  -22.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -22.0675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -22.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7925  -19.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057  -20.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1281  -18.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201  -19.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057  -20.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486  -18.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8344  -20.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1202  -21.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8344  -20.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5490  -19.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195  -23.8314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1485  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2919  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7208  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8642  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5787  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2932  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0076  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7221  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340  -25.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4366  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1510  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8654  -24.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5798  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2944  -24.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0088  -23.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7232  -24.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4377  -23.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1522  -24.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4376  -23.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8665  -23.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 62  1  0  0  0  0
 62 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112241 (Anteisopentacosanoyl-CoA)

HMDB0112241
     RDKit          3D
Anteisopentacosanoyl-CoA
158160  0  0  0  0  0  0  0  0999 V2000
    0.7717    2.8406    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    3.4492    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    4.7655    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    5.1555    4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    4.8752    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.6708    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    5.5945    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    5.8359    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    6.9072   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    7.1756   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    6.0218   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    6.5144   -3.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    6.9767   -3.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    5.9083   -3.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    4.8660   -4.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    3.7482   -3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.8617   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.7402   -2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.7809   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.1442   -3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.2409   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.1237   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    1.3770   -4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.1393   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.4239   -5.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.0059   -6.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.2224   -6.3726 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.0105   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -1.2587   -4.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -2.1717   -3.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -3.3515   -3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -3.5900   -2.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -4.2874   -2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -5.2484   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -4.5538   -0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -5.1706    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -6.3915    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -4.3298    1.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0181   -3.0087    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -4.9131    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -4.0270    4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   -6.2230    3.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.3207    2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -4.3445    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -4.9800    1.8774 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9496   -6.1204    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -3.7106    1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -5.4718    3.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -5.5455    3.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1287   -6.5988    4.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -6.0775    1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -4.0595    3.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -3.8508    4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -2.4652    4.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3949   -2.3146    4.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.1016    3.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3161   -1.1044    2.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -2.0240    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -1.5547    1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.3501    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.5685   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    0.3028   -1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    1.7445   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    2.0118    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.1270    1.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -0.0569    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.0725    3.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5396    0.1585    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4839    4.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0181   -0.3694    5.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.2840    5.6714 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4988    0.2470    4.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8346    6.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7339    7.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.1828    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    2.0916    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    3.5542    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.7055    3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    3.6041    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    5.5588    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    6.2239    4.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    5.0035    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112241 (Anteisopentacosanoyl-CoA)

            LMFA07050332
  Mrv1652309151720242D          

 74 76  0  0  0  0            999 V2000
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 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 62  1  0  0  0  0
 62 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112241

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C46H84N7O17P3S/c1-5-34(2)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-37(55)74-29-28-48-36(54)26-27-49-44(58)41(57)46(3,4)31-67-73(64,65)70-72(62,63)66-30-35-40(69-71(59,60)61)39(56)45(68-35)53-33-52-38-42(47)50-32-51-43(38)53/h32-35,39-41,45,56-57H,5-31H2,1-4H3,(H,48,54)(H,49,58)(H,62,63)(H,64,65)(H2,47,50,51)(H2,59,60,61)/t34?,35-,39-,40-,41+,45-/m1/s1

> <INCHI_KEY>
FUQPFLQCTORCKR-YLWKTCNJSA-N

> <FORMULA>
C46H84N7O17P3S

> <MOLECULAR_WEIGHT>
1132.19

> <EXACT_MASS>
1131.485726441

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
121.09597181366452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.441877795185376

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
278.00449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112241 (Anteisopentacosanoyl-CoA)

HMDB0112241
     RDKit          3D
Anteisopentacosanoyl-CoA
158160  0  0  0  0  0  0  0  0999 V2000
    0.7717    2.8406    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    3.4492    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    4.7655    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    5.1555    4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    4.8752    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.6708    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    5.5945    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    5.8359    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    6.9072   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    7.1756   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    6.0218   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    6.5144   -3.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    6.9767   -3.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    5.9083   -3.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    4.8660   -4.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    3.7482   -3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.8617   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.7402   -2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.7809   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.1442   -3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.2409   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.1237   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    1.3770   -4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.1393   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.4239   -5.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.0059   -6.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.2224   -6.3726 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.0105   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -1.2587   -4.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -2.1717   -3.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -3.3515   -3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -3.5900   -2.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -4.2874   -2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -5.2484   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -4.5538   -0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -5.1706    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -6.3915    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -4.3298    1.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0181   -3.0087    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -4.9131    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -4.0270    4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   -6.2230    3.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -5.3207    2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -4.3445    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -4.9800    1.8774 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9496   -6.1204    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -3.7106    1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -5.4718    3.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -5.5455    3.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1287   -6.5988    4.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -6.0775    1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -4.0595    3.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -3.8508    4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -2.4652    4.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3949   -2.3146    4.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.1016    3.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3161   -1.1044    2.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -2.0240    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -1.5547    1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.3501    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.5685   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    0.3028   -1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    1.7445   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    2.0118    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.1270    1.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -0.0569    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.0725    3.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5396    0.1585    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4839    4.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0181   -0.3694    5.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.2840    5.6714 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4988    0.2470    4.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8346    6.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.7339    7.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.1828    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    2.0916    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    3.5542    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.7055    3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    3.6041    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    5.5588    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    6.2239    4.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    5.0035    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    4.5139    4.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    4.2287    4.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    5.9277    4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    4.6726    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    3.6128    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    6.6117    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    5.2500    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    4.9358   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    6.1557    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    7.8126    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    6.4740   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    7.4985   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    8.0246   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    5.1711   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    5.6653   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    7.3926   -3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    5.7798   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    7.8296   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    7.3975   -4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    5.4862   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    6.3281   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    5.3661   -5.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    4.5196   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    4.2377   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    3.1077   -4.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    2.5782   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    3.4662   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    2.2364   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    1.1836   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.3090   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.1073   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.8747   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.8666   -4.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.7664   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.5021   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.6331   -5.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.0866   -4.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    1.7927   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    2.1684   -4.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.5860   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    0.3934   -3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    0.4436   -5.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.7469   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -1.8234   -5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179   -0.9325   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -2.0298   -4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -4.8999   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -3.6824   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -5.7950   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -5.9375   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -3.4959   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -4.3821    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -2.8200    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -4.4693    5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -3.5751    4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -3.1487    4.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809   -6.1470    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -6.4307    4.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -7.0880    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -6.1421    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -5.7808    3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -3.8461    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -5.9569    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -4.5867    5.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -3.9447    5.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.2720    6.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.2237    4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.9888    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    1.0078   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -0.6171   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    2.9352    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.8815    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.0728    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -1.9981    4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -2.1884    6.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.6059    7.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
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 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 56 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 71 74  1  0
 69 54  1  0
 66 57  1  0
 66 60  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
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  3 80  1  0
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  6 86  1  0
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 62151  1  0
 62152  1  0
 64153  1  0
 67154  1  6
 68155  1  0
 69156  1  6
 73157  1  0
 74158  1  0
M  END
Download

PDB for HMDB0112241 (Anteisopentacosanoyl-CoA)

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:             LMFA07050332                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      26.148 -36.942   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.902 -36.037   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.672 -38.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.656 -36.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.132 -38.407   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.577 -39.653   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.556 -44.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.943 -45.255   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.222 -45.255   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.889 -44.485   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.555 -45.255   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.275 -42.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.889 -42.945   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.275 -40.635   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       9.608 -40.635   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.942 -39.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.609 -38.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.505 -36.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.275 -37.555   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.045 -36.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.942 -38.325   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.608 -37.555   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.943 -37.555   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.023 -37.555   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      21.103 -37.555   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.483 -36.015   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.483 -39.095   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.562 -36.015   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      19.562 -39.095   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      16.483 -37.555   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      19.562 -37.555   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      22.192 -36.466   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.227 -39.653   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.687 -41.193   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.767 -41.193   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      23.227 -41.193   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      23.227 -42.732   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      27.613 -36.466   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      28.757 -37.497   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.239 -35.059   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.091 -36.727   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      28.757 -39.037   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      29.771 -35.220   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      31.424 -37.496   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.091 -39.806   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      31.424 -39.036   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      32.758 -36.726   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      16.276 -44.485   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      18.944 -44.485   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.277 -45.255   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.611 -44.485   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.945 -45.255   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.278 -44.485   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.612 -45.255   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.946 -44.485   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.280 -45.255   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.613 -44.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.947 -45.255   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.281 -44.485   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.614 -45.255   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.948 -44.485   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.610 -45.255   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.610 -46.795   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      36.282 -45.255   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.615 -44.485   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.949 -45.255   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.282 -44.485   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.616 -45.255   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      42.950 -44.485   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      44.283 -45.255   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      45.617 -44.485   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      46.951 -45.254   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      45.617 -42.945   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      48.284 -44.484   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   62                                                       
CONECT   49   62   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   64                                                       
CONECT   62   48   49   63                                                  
CONECT   63   62                                                            
CONECT   64   61   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71   74                                                       
CONECT   73   71                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END
Download

3D PDB for HMDB0112241 (Anteisopentacosanoyl-CoA)

COMPND    HMDB0112241
HETATM    1  C1  UNL     1       0.772   2.841   1.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.557   3.449   2.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.133   4.766   2.894  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.173   5.156   4.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.164   4.875   3.552  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.468   4.671   2.926  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.983   5.594   1.922  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.319   5.836   0.621  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.117   6.907  -0.159  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.443   7.176  -1.447  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.359   6.022  -2.386  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.683   6.514  -3.656  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.718   6.977  -3.477  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.702   5.908  -3.023  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.710   4.866  -4.092  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.660   3.748  -3.966  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.560   2.862  -2.759  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.574   1.740  -2.854  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.376   0.781  -3.963  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.243  -0.144  -3.934  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.854   0.241  -3.803  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.181   1.124  -4.785  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.255   1.377  -4.322  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.090   0.139  -4.269  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.285  -0.424  -5.612  1.00  0.00           C  
HETATM   26  O1  UNL     1      -1.435  -1.006  -6.232  1.00  0.00           O  
HETATM   27  S1  UNL     1      -3.918  -0.222  -6.373  1.00  0.00           S  
HETATM   28  C26 UNL     1      -5.159  -0.010  -5.102  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.633  -1.259  -4.453  1.00  0.00           C  
HETATM   30  N1  UNL     1      -4.656  -2.172  -3.959  1.00  0.00           N  
HETATM   31  C28 UNL     1      -5.043  -3.351  -3.238  1.00  0.00           C  
HETATM   32  O2  UNL     1      -6.266  -3.590  -2.978  1.00  0.00           O  
HETATM   33  C29 UNL     1      -3.978  -4.287  -2.810  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.393  -5.248  -1.737  1.00  0.00           C  
HETATM   35  N2  UNL     1      -4.677  -4.554  -0.501  1.00  0.00           N  
HETATM   36  C31 UNL     1      -5.101  -5.171   0.690  1.00  0.00           C  
HETATM   37  O3  UNL     1      -5.292  -6.391   0.749  1.00  0.00           O  
HETATM   38  C32 UNL     1      -5.310  -4.330   1.892  1.00  0.00           C  
HETATM   39  O4  UNL     1      -5.018  -3.009   1.648  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.558  -4.913   3.080  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.741  -4.027   4.255  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.313  -6.223   3.423  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.174  -5.321   2.737  1.00  0.00           C  
HETATM   44  O5  UNL     1      -2.336  -4.344   2.267  1.00  0.00           O  
HETATM   45  P1  UNL     1      -0.812  -4.980   1.877  1.00  0.00           P  
HETATM   46  O6  UNL     1      -0.950  -6.120   0.893  1.00  0.00           O  
HETATM   47  O7  UNL     1       0.109  -3.711   1.225  1.00  0.00           O  
HETATM   48  O8  UNL     1      -0.073  -5.472   3.306  1.00  0.00           O  
HETATM   49  P2  UNL     1       1.614  -5.546   3.136  1.00  0.00           P  
HETATM   50  O9  UNL     1       2.129  -6.599   4.083  1.00  0.00           O  
HETATM   51  O10 UNL     1       1.978  -6.077   1.553  1.00  0.00           O  
HETATM   52  O11 UNL     1       2.329  -4.059   3.405  1.00  0.00           O  
HETATM   53  C37 UNL     1       2.584  -3.851   4.779  1.00  0.00           C  
HETATM   54  C38 UNL     1       3.210  -2.465   4.971  1.00  0.00           C  
HETATM   55  O12 UNL     1       4.395  -2.315   4.309  1.00  0.00           O  
HETATM   56  C39 UNL     1       4.347  -1.102   3.623  1.00  0.00           C  
HETATM   57  N3  UNL     1       5.316  -1.104   2.580  1.00  0.00           N  
HETATM   58  C40 UNL     1       6.220  -2.024   2.244  1.00  0.00           C  
HETATM   59  N4  UNL     1       6.914  -1.555   1.178  1.00  0.00           N  
HETATM   60  C41 UNL     1       6.466  -0.350   0.830  1.00  0.00           C  
HETATM   61  C42 UNL     1       6.799   0.568  -0.159  1.00  0.00           C  
HETATM   62  N5  UNL     1       7.825   0.303  -1.082  1.00  0.00           N  
HETATM   63  N6  UNL     1       6.134   1.745  -0.255  1.00  0.00           N  
HETATM   64  C43 UNL     1       5.157   2.012   0.607  1.00  0.00           C  
HETATM   65  N7  UNL     1       4.832   1.127   1.564  1.00  0.00           N  
HETATM   66  C44 UNL     1       5.451  -0.057   1.715  1.00  0.00           C  
HETATM   67  C45 UNL     1       2.898  -1.072   3.115  1.00  0.00           C  
HETATM   68  O13 UNL     1       2.540   0.159   2.637  1.00  0.00           O  
HETATM   69  C46 UNL     1       2.196  -1.484   4.390  1.00  0.00           C  
HETATM   70  O14 UNL     1       2.018  -0.369   5.209  1.00  0.00           O  
HETATM   71  P3  UNL     1       0.393  -0.284   5.671  1.00  0.00           P  
HETATM   72  O15 UNL     1      -0.499   0.247   4.576  1.00  0.00           O  
HETATM   73  O16 UNL     1      -0.215  -1.835   6.058  1.00  0.00           O  
HETATM   74  O17 UNL     1       0.265   0.734   7.014  1.00  0.00           O  
HETATM   75  H1  UNL     1      -0.072   2.183   1.585  1.00  0.00           H  
HETATM   76  H2  UNL     1       1.458   2.092   0.713  1.00  0.00           H  
HETATM   77  H3  UNL     1       0.380   3.554   0.510  1.00  0.00           H  
HETATM   78  H4  UNL     1       1.742   2.706   3.188  1.00  0.00           H  
HETATM   79  H5  UNL     1       2.610   3.604   1.937  1.00  0.00           H  
HETATM   80  H6  UNL     1       1.352   5.559   2.135  1.00  0.00           H  
HETATM   81  H7  UNL     1       1.993   6.224   4.188  1.00  0.00           H  
HETATM   82  H8  UNL     1       3.171   5.004   3.588  1.00  0.00           H  
HETATM   83  H9  UNL     1       2.013   4.514   4.890  1.00  0.00           H  
HETATM   84  H10 UNL     1      -0.093   4.229   4.509  1.00  0.00           H  
HETATM   85  H11 UNL     1      -0.174   5.928   4.031  1.00  0.00           H  
HETATM   86  H12 UNL     1      -2.230   4.673   3.791  1.00  0.00           H  
HETATM   87  H13 UNL     1      -1.602   3.613   2.535  1.00  0.00           H  
HETATM   88  H14 UNL     1      -2.183   6.612   2.430  1.00  0.00           H  
HETATM   89  H15 UNL     1      -3.047   5.250   1.668  1.00  0.00           H  
HETATM   90  H16 UNL     1      -1.396   4.936  -0.053  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.277   6.156   0.685  1.00  0.00           H  
HETATM   92  H18 UNL     1      -2.249   7.813   0.473  1.00  0.00           H  
HETATM   93  H19 UNL     1      -3.139   6.474  -0.371  1.00  0.00           H  
HETATM   94  H20 UNL     1      -0.381   7.498  -1.241  1.00  0.00           H  
HETATM   95  H21 UNL     1      -1.963   8.025  -1.960  1.00  0.00           H  
HETATM   96  H22 UNL     1      -0.768   5.171  -2.002  1.00  0.00           H  
HETATM   97  H23 UNL     1      -2.371   5.665  -2.681  1.00  0.00           H  
HETATM   98  H24 UNL     1      -1.317   7.393  -3.992  1.00  0.00           H  
HETATM   99  H25 UNL     1      -0.766   5.780  -4.462  1.00  0.00           H  
HETATM  100  H26 UNL     1       0.836   7.830  -2.781  1.00  0.00           H  
HETATM  101  H27 UNL     1       1.079   7.398  -4.474  1.00  0.00           H  
HETATM  102  H28 UNL     1       1.245   5.486  -2.085  1.00  0.00           H  
HETATM  103  H29 UNL     1       2.683   6.328  -2.784  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.915   5.366  -5.083  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.649   4.520  -4.198  1.00  0.00           H  
HETATM  106  H32 UNL     1       3.699   4.238  -3.931  1.00  0.00           H  
HETATM  107  H33 UNL     1       2.719   3.108  -4.873  1.00  0.00           H  
HETATM  108  H34 UNL     1       1.540   2.578  -2.590  1.00  0.00           H  
HETATM  109  H35 UNL     1       2.883   3.466  -1.857  1.00  0.00           H  
HETATM  110  H36 UNL     1       4.575   2.236  -2.949  1.00  0.00           H  
HETATM  111  H37 UNL     1       3.658   1.184  -1.880  1.00  0.00           H  
HETATM  112  H38 UNL     1       3.531   1.309  -4.932  1.00  0.00           H  
HETATM  113  H39 UNL     1       4.315   0.107  -3.930  1.00  0.00           H  
HETATM  114  H40 UNL     1       2.458  -0.875  -3.070  1.00  0.00           H  
HETATM  115  H41 UNL     1       2.320  -0.867  -4.821  1.00  0.00           H  
HETATM  116  H42 UNL     1       0.270  -0.766  -3.909  1.00  0.00           H  
HETATM  117  H43 UNL     1       0.536   0.502  -2.740  1.00  0.00           H  
HETATM  118  H44 UNL     1       0.076   0.633  -5.799  1.00  0.00           H  
HETATM  119  H45 UNL     1       0.633   2.087  -4.995  1.00  0.00           H  
HETATM  120  H46 UNL     1      -1.251   1.793  -3.273  1.00  0.00           H  
HETATM  121  H47 UNL     1      -1.734   2.168  -4.951  1.00  0.00           H  
HETATM  122  H48 UNL     1      -1.627  -0.586  -3.557  1.00  0.00           H  
HETATM  123  H49 UNL     1      -3.065   0.393  -3.773  1.00  0.00           H  
HETATM  124  H50 UNL     1      -6.070   0.444  -5.651  1.00  0.00           H  
HETATM  125  H51 UNL     1      -4.867   0.747  -4.361  1.00  0.00           H  
HETATM  126  H52 UNL     1      -6.343  -1.823  -5.130  1.00  0.00           H  
HETATM  127  H53 UNL     1      -6.318  -0.933  -3.606  1.00  0.00           H  
HETATM  128  H54 UNL     1      -3.656  -2.030  -4.111  1.00  0.00           H  
HETATM  129  H55 UNL     1      -3.692  -4.900  -3.710  1.00  0.00           H  
HETATM  130  H56 UNL     1      -3.077  -3.682  -2.502  1.00  0.00           H  
HETATM  131  H57 UNL     1      -5.288  -5.795  -2.110  1.00  0.00           H  
HETATM  132  H58 UNL     1      -3.542  -5.937  -1.570  1.00  0.00           H  
HETATM  133  H59 UNL     1      -4.545  -3.496  -0.532  1.00  0.00           H  
HETATM  134  H60 UNL     1      -6.406  -4.382   2.147  1.00  0.00           H  
HETATM  135  H61 UNL     1      -4.062  -2.820   1.516  1.00  0.00           H  
HETATM  136  H62 UNL     1      -4.430  -4.469   5.228  1.00  0.00           H  
HETATM  137  H63 UNL     1      -5.748  -3.575   4.282  1.00  0.00           H  
HETATM  138  H64 UNL     1      -4.043  -3.149   4.126  1.00  0.00           H  
HETATM  139  H65 UNL     1      -6.381  -6.147   3.219  1.00  0.00           H  
HETATM  140  H66 UNL     1      -5.198  -6.431   4.526  1.00  0.00           H  
HETATM  141  H67 UNL     1      -4.845  -7.088   2.923  1.00  0.00           H  
HETATM  142  H68 UNL     1      -3.206  -6.142   1.964  1.00  0.00           H  
HETATM  143  H69 UNL     1      -2.708  -5.781   3.647  1.00  0.00           H  
HETATM  144  H70 UNL     1       0.291  -3.846   0.258  1.00  0.00           H  
HETATM  145  H71 UNL     1       2.979  -5.957   1.479  1.00  0.00           H  
HETATM  146  H72 UNL     1       3.322  -4.587   5.136  1.00  0.00           H  
HETATM  147  H73 UNL     1       1.651  -3.945   5.345  1.00  0.00           H  
HETATM  148  H74 UNL     1       3.391  -2.272   6.039  1.00  0.00           H  
HETATM  149  H75 UNL     1       4.427  -0.224   4.319  1.00  0.00           H  
HETATM  150  H76 UNL     1       6.359  -2.989   2.759  1.00  0.00           H  
HETATM  151  H77 UNL     1       8.591   1.008  -1.282  1.00  0.00           H  
HETATM  152  H78 UNL     1       7.805  -0.617  -1.566  1.00  0.00           H  
HETATM  153  H79 UNL     1       4.560   2.935   0.609  1.00  0.00           H  
HETATM  154  H80 UNL     1       2.833  -1.882   2.352  1.00  0.00           H  
HETATM  155  H81 UNL     1       1.696   0.073   2.131  1.00  0.00           H  
HETATM  156  H82 UNL     1       1.227  -1.998   4.223  1.00  0.00           H  
HETATM  157  H83 UNL     1       0.373  -2.188   6.768  1.00  0.00           H  
HETATM  158  H84 UNL     1      -0.615   0.606   7.473  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   78   79
CONECT    3    4    5   80
CONECT    4   81   82   83
CONECT    5    6   84   85
CONECT    6    7   86   87
CONECT    7    8   88   89
CONECT    8    9   90   91
CONECT    9   10   92   93
CONECT   10   11   94   95
CONECT   11   12   96   97
CONECT   12   13   98   99
CONECT   13   14  100  101
CONECT   14   15  102  103
CONECT   15   16  104  105
CONECT   16   17  106  107
CONECT   17   18  108  109
CONECT   18   19  110  111
CONECT   19   20  112  113
CONECT   20   21  114  115
CONECT   21   22  116  117
CONECT   22   23  118  119
CONECT   23   24  120  121
CONECT   24   25  122  123
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  124  125
CONECT   29   30  126  127
CONECT   30   31  128
CONECT   31   32   32   33
CONECT   33   34  129  130
CONECT   34   35  131  132
CONECT   35   36  133
CONECT   36   37   37   38
CONECT   38   39   40  134
CONECT   39  135
CONECT   40   41   42   43
CONECT   41  136  137  138
CONECT   42  139  140  141
CONECT   43   44  142  143
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  144
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  145
CONECT   52   53
CONECT   53   54  146  147
CONECT   54   55   69  148
CONECT   55   56
CONECT   56   57   67  149
CONECT   57   58   66
CONECT   58   59   59  150
CONECT   59   60
CONECT   60   61   61   66
CONECT   61   62   63
CONECT   62  151  152
CONECT   63   64   64
CONECT   64   65  153
CONECT   65   66   66
CONECT   67   68   69  154
CONECT   68  155
CONECT   69   70  156
CONECT   70   71
CONECT   71   72   72   73   74
CONECT   73  157
CONECT   74  158
END
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SMILES for HMDB0112241 (Anteisopentacosanoyl-CoA)

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0112241 (Anteisopentacosanoyl-CoA)

InChI=1S/C46H84N7O17P3S/c1-5-34(2)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-37(55)74-29-28-48-36(54)26-27-49-44(58)41(57)46(3,4)31-67-73(64,65)70-72(62,63)66-30-35-40(69-71(59,60)61)39(56)45(68-35)53-33-52-38-42(47)50-32-51-43(38)53/h32-35,39-41,45,56-57H,5-31H2,1-4H3,(H,48,54)(H,49,58)(H,62,63)(H,64,65)(H2,47,50,51)(H2,59,60,61)/t34?,35-,39-,40-,41+,45-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
anteisopentacosanoyl-coenzyme ASMPDB, HMDB
22-methyltetracosanoyl-CoASMPDB, HMDB
22-methyltetracosanoyl-coenzyme ASMPDB, HMDB
CoA(a-25:0)SMPDB, HMDB
anteisopentacosanoyl-CoASMPDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(22-methyltetracosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator, HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(22-methyltetracosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator, HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(22-methyltetracosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidGenerator, HMDB
Chemical FormulaC46H84N7O17P3S
Average Molecular Weight1132.19
Monoisotopic Molecular Weight1131.485726441
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltetracosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C46H84N7O17P3S/c1-5-34(2)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-37(55)74-29-28-48-36(54)26-27-49-44(58)41(57)46(3,4)31-67-73(64,65)70-72(62,63)66-30-35-40(69-71(59,60)61)39(56)45(68-35)53-33-52-38-42(47)50-32-51-43(38)53/h32-35,39-41,45,56-57H,5-31H2,1-4H3,(H,48,54)(H,49,58)(H,62,63)(H,64,65)(H2,47,50,51)(H2,59,60,61)/t34?,35-,39-,40-,41+,45-/m1/s1
InChI KeyFUQPFLQCTORCKR-YLWKTCNJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.54ALOGPS
logP4.44ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity278 m³·mol⁻¹ChemAxon
Polarizability121.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+296.92630932474
DeepCCS[M-H]-295.20230932474
DeepCCS[M-2H]-329.50130932474
DeepCCS[M+Na]+303.92430932474
AllCCS[M+H]+319.532859911
AllCCS[M+H-H2O]+319.932859911
AllCCS[M+NH4]+319.132859911
AllCCS[M+Na]+319.032859911
AllCCS[M-H]-299.432859911
AllCCS[M+Na-2H]-304.832859911
AllCCS[M+HCOO]-310.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 10V, Positive-QTOFsplash10-000i-1900102100-9bb3a8196bd97c3cb9912019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 20V, Positive-QTOFsplash10-000i-0900304000-b90a8c8196b62f462d422019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-8d3618f53a712ff8a7bf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 10V, Negative-QTOFsplash10-01q9-2903140300-8790d9a1c333e2b3b81c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 20V, Negative-QTOFsplash10-01q9-3902120100-5c875b319a20b2bbdb692019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-2af9dc2528344797c1152019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 10V, Negative-QTOFsplash10-001i-0900000000-6f92173e91347b96c0712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 20V, Negative-QTOFsplash10-001i-4902302400-b7dd0f8516c06974b49a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 40V, Negative-QTOFsplash10-05di-9302500300-2cd8d2a2e182e6c9be1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 10V, Positive-QTOFsplash10-001i-0900000000-543846acc943db2c4f032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 20V, Positive-QTOFsplash10-01p9-5900000202-8bf5f6f43ea28877e0ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentacosanoyl-CoA 40V, Positive-QTOFsplash10-004i-0000269000-3b40c535f2f988b2b23b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131819683
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available