NP-MRD: Showing NP-Card for Chenodeoxycholoyl-CoA (NP0087486)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:00 UTC

Updated at

2022-05-11 16:51:00 UTC

NP-MRD ID

NP0087486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chenodeoxycholoyl-CoA

Description

PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)), also known as gpcho(36:5) Or phosphatidylcholine(36:5), Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Thus, PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) is considered to be a glycerophosphocholine lipid molecule. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) exists in all eukaryotes, ranging from yeast to humans. The stearidonic acid moiety is derived from seed oils, while the vaccenic acid moiety is derived from butter fat and animal fat. Within humans, PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) through the action of the enzyme phosphatidylethanolamine N-methyltransferase. In addition, cytidine monophosphate and PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) can be biosynthesized from CDP-choline and DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0); Which is mediated by the enzyme choline/ethanolaminephosphotransferase. PCs can be synthesized via three different routes. In humans, PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) is involved in phosphatidylcholine biosynthesis. PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) is a phosphatidylcholine (PC or GPCho). While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)), in particular, consists of one chain of stearidonic acid at the C-1 position and one chain of vaccenic acid at the C-2 position.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv0541 02231220372D          
 
 80 86  0  0  1  0            999 V2000
   17.2622  -17.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8806  -17.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2233  -16.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8333  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5934  -17.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8959  -18.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5309  -16.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9060  -16.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -15.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8383  -16.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809  -17.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5986  -16.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5833  -18.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730  -18.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506  -15.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3050  -18.4237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9736  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809  -16.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940  -14.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9634  -18.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6661  -17.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0711  -15.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6612  -18.4287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3583  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3738  -18.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404  -15.1831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3482  -13.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919  -14.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0612  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740  -16.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3434  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255  -14.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127  -16.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948  -13.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669  -15.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910  -14.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463  -15.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869  -15.1692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819  -13.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718  -16.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529  -15.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819  -11.7608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013  -11.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869  -10.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477  -11.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338  -11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072  -11.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6701  -12.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0796  -10.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142  -12.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2454  -12.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671  -11.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9996  -12.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658  -12.8325    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1058  -10.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294  -12.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569  -12.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608  -13.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600  -10.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370  -10.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878   -8.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -8.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192  -10.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -9.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -7.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -18.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5934  -18.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7729  -15.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8806  -16.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3050  -19.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3056  -14.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 54 53  1  1  0  0  0
 54 55  1  0  0  0  0
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 55 57  1  0  0  0  0
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 71 74  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 21 23  1  0  0  0  0
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 68 70  1  0  0  0  0
 72 73  1  0  0  0  0
  1 75  1  1  0  0  0
  5 76  1  1  0  0  0
  7 77  1  1  0  0  0
  2 78  1  6  0  0  0
 16 79  1  6  0  0  0
 15 80  1  1  0  0  0
M  END

     RDKit          3D

149155  0  0  0  0  0  0  0  0999 V2000
   -7.2911   -0.6750    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625   -1.1285    1.6177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8574   -2.4406    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658   -2.2845   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -3.6016   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261   -3.5328   -2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -5.0875   -0.3650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494   -6.2819   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -5.8755   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -4.6636   -2.5416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -4.1327   -2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -4.8262   -2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.9224   -3.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.9538   -3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.2074   -3.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -2.9175   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -3.5032   -1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -3.0060   -3.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5184   -2.4728   -4.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -2.1520   -2.1465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9690   -2.6960   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.7403   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -2.1262   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.2984   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -1.1589   -1.6024 P   0  0  1  0  0  5  0  0  0  0  0  0
    7.5478   -2.1305   -0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -1.4373   -3.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    0.3986   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    1.5433   -2.3461 P   0  0  2  0  0  5  0  0  0  0  0  0
    7.6029    1.0541   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    2.9530   -1.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    1.8169   -2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    3.0498   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    3.1729   -2.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0971    4.3812   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    4.4670   -1.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3751    5.8489   -2.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    6.3297   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    7.6701   -2.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    8.0831   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    9.3368   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   10.4958   -2.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    9.4389   -1.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    8.3049   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    7.0901   -1.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    6.9153   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    3.8215   -3.2623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    2.7435   -3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    3.2704   -3.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0805    2.0251   -4.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    2.1505   -5.4979 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.7505    3.4483   -5.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    0.8816   -5.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.1503   -6.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415   -0.9867    2.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6503   -1.7416    4.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

 
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    7.6600   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370  -10.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878   -8.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -8.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192  -10.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -9.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -7.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -18.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5934  -18.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7729  -15.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8806  -16.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3050  -19.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3056  -14.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 54 53  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  6  0  0  0
 56 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  1  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 61 65  2  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 66 68  2  0  0  0  0
 66 69  1  0  0  0  0
 67 70  2  0  0  0  0
 68 71  1  0  0  0  0
 69 72  2  0  0  0  0
 71 73  2  0  0  0  0
 71 74  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 21 23  1  0  0  0  0
 57 59  1  0  0  0  0
 68 70  1  0  0  0  0
 72 73  1  0  0  0  0
  1 75  1  1  0  0  0
  5 76  1  1  0  0  0
  7 77  1  1  0  0  0
  2 78  1  6  0  0  0
 16 79  1  6  0  0  0
 15 80  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)SCCNC(=O)CCNC(=O)C(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/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1

> <INCHI_KEY>
IIWDDMINEZBCTG-POZCYTSJSA-N

> <FORMULA>
C45H74N7O19P3S

> <MOLECULAR_WEIGHT>
1142.091

> <EXACT_MASS>
1141.397303447

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
113.69076317934608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-3.038559631966352

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.0899999999999

> <JCHEM_REFRACTIVITY>
268.8381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.223 -32.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.377 -32.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.150 -30.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.555 -32.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.708 -32.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.406 -34.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.858 -29.909   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.425 -29.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.150 -29.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.565 -30.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.991 -32.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.717 -30.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.689 -35.136   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.056 -35.136   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      30.894 -28.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.036 -34.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.284 -32.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.991 -31.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.482 -27.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.265 -35.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.577 -32.919   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.133 -28.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.568 -34.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.802 -27.568   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      39.898 -35.183   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      25.462 -28.342   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      26.783 -26.124   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.132 -27.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.791 -28.342   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      21.452 -27.568   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      20.111 -28.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.781 -27.568   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.111 -29.880   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.441 -28.342   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      16.101 -27.568   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.761 -28.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.430 -27.568   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.770 -29.890   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.090 -28.342   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.430 -26.021   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.750 -27.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.072 -29.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.117 -26.747   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.420 -28.342   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0       7.816 -28.316   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0       7.806 -25.219   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.787 -30.147   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.259 -28.287   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0       7.806 -21.953   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      10.269 -21.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.816 -20.387   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.249 -21.925   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.383 -20.925   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.827 -21.378   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.318 -22.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.082 -20.481   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.893 -22.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.525 -23.963   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.365 -21.406   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.799 -24.105   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      11.883 -23.954   0.000  0.00  0.00           P+0
HETATM   62  N   UNK     0      16.997 -18.717   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      11.815 -22.482   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.373 -23.992   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.873 -25.502   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.299 -18.717   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.007 -17.160   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.299 -17.160   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      12.949 -19.510   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      15.657 -16.367   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      12.949 -16.386   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.609 -18.717   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      11.609 -17.160   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      12.940 -14.839   0.000  0.00  0.00           N+0
HETATM   75  H   UNK     0      32.150 -33.683   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      34.708 -33.702   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      29.443 -29.092   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      33.377 -31.219   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      36.036 -36.025   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0      32.304 -27.548   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   75                                             
CONECT    2    1    5    6   78                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   76                                             
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10   77                                             
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   80                                                  
CONECT   16   11   20   13   79                                             
CONECT   17   11   21                                                       
CONECT   18   11                                                            
CONECT   19   15   22                                                       
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25   21                                                  
CONECT   24   22   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39   40                                                  
CONECT   38   36                                                            
CONECT   39   37   41   42   43                                             
CONECT   40   37                                                            
CONECT   41   39   44                                                       
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45   49                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49   53                                                       
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54   57   58                                                  
CONECT   56   54   59                                                       
CONECT   57   55   60   59                                                  
CONECT   58   55   61                                                       
CONECT   59   56   62   57                                                  
CONECT   60   57                                                            
CONECT   61   58   63   64   65                                             
CONECT   62   59   66   67                                                  
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   61                                                            
CONECT   66   62   68   69                                                  
CONECT   67   62   70                                                       
CONECT   68   66   71   70                                                  
CONECT   69   66   72                                                       
CONECT   70   67   68                                                       
CONECT   71   68   73   74                                                  
CONECT   72   69   73                                                       
CONECT   73   71   72                                                       
CONECT   74   71                                                            
CONECT   75    1                                                            
CONECT   76    5                                                            
CONECT   77    7                                                            
CONECT   78    2                                                            
CONECT   79   16                                                            
CONECT   80   15                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

View in JSmol

Synonyms

Value	Source
GPCho(36:5)	HMDB
Phosphatidylcholine(36:5)	HMDB
Lecithin	HMDB
1-Stearidonoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	HMDB
PC(36:5)	HMDB
PC(18:4/18:1)	HMDB
GPCho(18:4/18:1)	HMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	HMDB
Phosphatidylcholine(18:4/18:1)	HMDB
5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}3'-phosphoadenosine	HMDB
Chenodeoxycholoyl coenzyme A	HMDB

Chemical Formula

C₄₅H₇₄N₇O₁₉P₃S

Average Mass

1142.0910 Da

Monoisotopic Mass

1141.39730 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)SCCNC(=O)CCNC(=O)C(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/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1

InChI Key

IIWDDMINEZBCTG-POZCYTSJSA-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 phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01012182 )

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	1.22	ALOGPS
logP	-3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	404.09 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	268.84 m³·mol⁻¹	ChemAxon
Polarizability	113.69 Å³	ChemAxon
Number of Rings	7	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

HMDB0008235

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478855

PDB ID

Not Available

ChEBI ID

89422

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chenodeoxycholoyl-CoA (NP0087486)

MOL for NP0087486 (Chenodeoxycholoyl-CoA)

3D MOL for NP0087486 (Chenodeoxycholoyl-CoA)

3D SDF for NP0087486 (Chenodeoxycholoyl-CoA)

3D-SDF for NP0087486 (Chenodeoxycholoyl-CoA)

PDB for NP0087486 (Chenodeoxycholoyl-CoA)

3D PDB for NP0087486 (Chenodeoxycholoyl-CoA)

SMILES for NP0087486 (Chenodeoxycholoyl-CoA)

INCHI for NP0087486 (Chenodeoxycholoyl-CoA)

Structure for NP0087486 (Chenodeoxycholoyl-CoA)

3D Structure for NP0087486 (Chenodeoxycholoyl-CoA)