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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-07-27 21:38:36 UTC

Update Date

2021-10-01 16:48:33 UTC

HMDB ID

HMDB0241922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Palmitoyl Aspartic acid

Description

N-palmitoyl aspartic acid, also known as N-palmitoyl aspartate belongs to the class of compounds known as N-acylamides. These are molecules characterized by a fatty acyl group linked to a primary amine by an amide bond. More specifically, it is a Palmitic acid amide of Aspartic acid. It is believed that there are more than 800 types of N-acylamides in the human body. N-acylamides fall into several categories: amino acid conjugates (e.g., those acyl amides conjugated with amino acids), neurotransmitter conjugates (e.g., those acylamides conjugated with neurotransmitters), ethanolamine conjugates (e.g., those acylamides conjugated to ethanolamine), and taurine conjugates (e.g., those acyamides conjugated to taurine). N-Palmitoyl Aspartic acid is an amino acid conjugate. N-acylamides can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain N-acylamides; 2) medium-chain N-acylamides; 3) long-chain N-acylamides; and 4) very long-chain N-acylamides; 5) hydroxy N-acylamides; 6) branched chain N-acylamides; 7) unsaturated N-acylamides; 8) dicarboxylic N-acylamides and 9) miscellaneous N-acylamides. N-Palmitoyl Aspartic acid is therefore classified as a long chain N-acylamide. N-acyl amides have a variety of signaling functions in physiology, including in cardiovascular activity, metabolic homeostasis, memory, cognition, pain, motor control and others (PMID: 15655504 ). N-acyl amides have also been shown to play a role in cell migration, inflammation and certain pathological conditions such as diabetes, cancer, neurodegenerative disease, and obesity (PMID: 23144998 ; PMID: 25136293 ; PMID: 28854168 ).N-acyl amides can be synthesized both endogenously and by gut microbiota (PMID: 28854168 ). N-acylamides can be biosynthesized via different routes, depending on the parent amine group. N-acyl ethanolamines (NAEs) are formed via the hydrolysis of an unusual phospholipid precursor, N-acyl-phosphatidylethanolamine (NAPE), by a specific phospholipase D. N-acyl amino acids are synthesized via a circulating peptidase M20 domain containing 1 (PM20D1), which can catalyze the bidirectional the condensation and hydrolysis of a variety of N-acyl amino acids. The degradation of N-acylamides is largely mediated by an enzyme called fatty acid amide hydrolase (FAAH), which catalyzes the hydrolysis of N-acylamides into fatty acids and the biogenic amines. Many N-acylamides are involved in lipid signaling system through interactions with transient receptor potential channels (TRP). TRP channel proteins interact with N-acyl amides such as N-arachidonoyl ethanolamide (Anandamide), N-arachidonoyl dopamine and others in an opportunistic fashion (PMID: 23178153 ). This signaling system has been shown to play a role in the physiological processes involved in inflammation (PMID: 25136293 ). Other N-acyl amides, including N-oleoyl-glutamine, have also been characterized as TRP channel antagonists (PMID: 29967167 ). N-acylamides have also been shown to have G-protein-coupled receptors (GPCRs) binding activity (PMID: 28854168 ). The study of N-acylamides is an active area of research and it is likely that many novel N-acylamides will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308272121342D          

 50 53  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8378    2.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    3.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    3.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    2.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    3.0615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  1  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 21 28  1  6  0  0  0
 22 29  1  6  0  0  0
 30 23  1  0  0  0  0
 17 37  1  6  0  0  0
 38 11  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  2  0  0  0  0
 38 33  2  0  0  0  0
 39 34  1  0  0  0  0
 39 35  2  0  0  0  0
 39 36  2  0  0  0  0
 39 37  1  0  0  0  0
 40  4  1  0  0  0  0
 41  7  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  6  0  0  0
 19 46  1  6  0  0  0
 20 47  1  6  0  0  0
 21 48  1  1  0  0  0
 22 49  1  1  0  0  0
 24 50  1  1  0  0  0
M  END

HMDB0241922
     RDKit          3D
N-Palmitoyl Aspartic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.0656    1.2640    2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    0.3183    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    0.5831    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.3342    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6341    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.0119   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2998   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -0.3702   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0361   -3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.2543   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.6762   -2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.7709   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.3529   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -1.4335   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.5509   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -0.7048   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.4529   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.0905    1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0223    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    1.4143    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    1.5976    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    0.6620    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    2.8510    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474   -0.2815    3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.4014    3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -0.4433    4.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    1.5739    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.1386    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.7205    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    0.6334    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.7294    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.5892    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.1915   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9101    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -0.7638    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.5152    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7830    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1701   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.1650   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4525   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.1477   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.1648   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4923   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.1002   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.5190   -4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.0711   -3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.4744   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.3569   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -2.0360   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.1520   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.8436   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.9325   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.2711   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.4891   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -1.1614   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.4978   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -0.8641    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.7343    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.7061    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.7103    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.1096    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0576    3.1597    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    0.1586    4.9244 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
  4  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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 23 62  1  0
 26 63  1  0
M  END


  Mrv1652308272121342D          

 50 53  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8378    2.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    3.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    3.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    2.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    3.0615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  1  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 21 28  1  6  0  0  0
 22 29  1  6  0  0  0
 30 23  1  0  0  0  0
 17 37  1  6  0  0  0
 38 11  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  2  0  0  0  0
 38 33  2  0  0  0  0
 39 34  1  0  0  0  0
 39 35  2  0  0  0  0
 39 36  2  0  0  0  0
 39 37  1  0  0  0  0
 40  4  1  0  0  0  0
 41  7  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  6  0  0  0
 19 46  1  6  0  0  0
 20 47  1  6  0  0  0
 21 48  1  1  0  0  0
 22 49  1  1  0  0  0
 24 50  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0241922

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)OS(O)(=O)=O)C(O)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h4,7,15-22,24,28-29H,5-6,8-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b7-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
XAKPZMCDWJGODD-PEVINSJUSA-N

> <FORMULA>
C26H43NO10S2

> <MOLECULAR_WEIGHT>
593.75

> <EXACT_MASS>
593.232838937

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.08517712736621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.9048755163148412

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.266531889562967

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.798180468541144

> <JCHEM_PKA_STRONGEST_BASIC>
6.4972662712057225

> <JCHEM_POLAR_SURFACE_AREA>
191.01999999999998

> <JCHEM_REFRACTIVITY>
143.80129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0241922
     RDKit          3D
N-Palmitoyl Aspartic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.0656    1.2640    2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    0.3183    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    0.5831    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.3342    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6341    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.0119   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2998   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -0.3702   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0361   -3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.2543   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.6762   -2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.7709   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.3529   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -1.4335   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.5509   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -0.7048   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.4529   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.0905    1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0223    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    1.4143    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    1.5976    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    0.6620    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    2.8510    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474   -0.2815    3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.4014    3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -0.4433    4.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    1.5739    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.1386    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.7205    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    0.6334    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.7294    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.5892    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.1915   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9101    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -0.7638    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.5152    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7830    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1701   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.1650   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4525   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.1477   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.1648   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4923   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.1002   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.5190   -4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.0711   -3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.4744   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.3569   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -2.0360   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.1520   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.8436   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.9325   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.2711   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.4891   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -1.1614   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.4978   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -0.8641    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.7343    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.7061    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.7103    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.1096    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0576    3.1597    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    0.1586    4.9244 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
  4  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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 23 62  1  0
 26 63  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.325   2.230   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.956   4.078   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.536   5.504   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.850   2.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.431   3.867   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.587   5.925   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.273   4.189   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.851   7.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.408   6.282   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.333   4.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.436   5.357   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      -7.062   5.715   0.000  0.00  0.00           S+0
HETATM   39  S   UNK     0      12.885   4.833   0.000  0.00  0.00           S+0
HETATM   40  H   UNK     0      -1.690  -0.412   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.379   3.446   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.369   4.562   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.351   6.375   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.127   2.485   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   15   40                                                  
CONECT    5    6   18                                                       
CONECT    6    5   19                                                       
CONECT    7    4   23   41                                                  
CONECT    8    9   17                                                       
CONECT    9    8   25                                                       
CONECT   10   11   27                                                       
CONECT   11   10   38                                                       
CONECT   12   16   17                                                       
CONECT   13   16   21                                                       
CONECT   14   20   22                                                       
CONECT   15    1    4   18   42                                             
CONECT   16   12   13   25   43                                             
CONECT   17    8   12   37   44                                             
CONECT   18    5   15   26   45                                             
CONECT   19    6   24   26   46                                             
CONECT   20   14   24   25   47                                             
CONECT   21   13   24   28   48                                             
CONECT   22   14   26   29   49                                             
CONECT   23    7   27   30                                                  
CONECT   24   19   20   21   50                                             
CONECT   25    2    9   16   20                                             
CONECT   26    3   18   19   22                                             
CONECT   27   10   23                                                       
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   38                                                            
CONECT   32   38                                                            
CONECT   33   38                                                            
CONECT   34   39                                                            
CONECT   35   39                                                            
CONECT   36   39                                                            
CONECT   37   17   39                                                       
CONECT   38   11   31   32   33                                             
CONECT   39   34   35   36   37                                             
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

COMPND    HMDB0241922
HETATM    1  C1  UNL     1       7.066   1.264   2.810  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.246   0.318   1.668  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.039   0.583   0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.776   0.334   1.410  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.517   0.634   0.736  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.127  -0.012  -0.536  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.897   0.300  -1.759  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.454  -0.370  -3.016  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.166  -0.036  -3.594  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.903  -0.254  -2.874  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.647  -1.676  -2.423  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.656  -1.771  -1.674  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.777  -1.353  -2.551  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.127  -1.433  -1.867  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.201  -0.551  -0.654  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.554  -0.705  -0.060  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.444  -1.453  -0.500  1.00  0.00           O  
HETATM   18  N1  UNL     1      -4.814   0.091   1.113  1.00  0.00           N  
HETATM   19  C17 UNL     1      -6.125   0.022   1.794  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.692   1.414   1.644  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.011   1.598   2.218  1.00  0.00           C  
HETATM   22  O2  UNL     1      -8.658   0.662   2.737  1.00  0.00           O  
HETATM   23  O3  UNL     1      -8.643   2.851   2.224  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.847  -0.282   3.209  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.658  -0.401   3.595  1.00  0.00           O  
HETATM   26  O5  UNL     1      -6.846  -0.443   4.142  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.022   1.574   3.273  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.459   2.139   2.510  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.473   0.721   3.598  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.134   0.633   1.104  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.239  -0.729   1.968  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.160   1.589   0.314  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.252  -0.192  -0.081  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.819   0.910   2.398  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.799  -0.764   1.776  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.649   0.515   1.498  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.524   1.783   0.551  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.020   0.170  -0.670  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.173  -1.165  -0.373  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.813   1.453  -1.903  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.994   0.148  -1.656  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.262  -0.165  -3.812  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.491  -1.492  -2.830  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.185   1.100  -3.826  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.078  -0.519  -4.627  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.081  -0.071  -3.723  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.556   0.474  -2.146  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.599  -2.357  -3.334  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.482  -2.036  -1.786  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.544  -1.152  -0.759  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.788  -2.844  -1.363  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.769  -1.932  -3.488  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.678  -0.271  -2.842  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.274  -2.489  -1.559  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.939  -1.161  -2.551  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.021   0.498  -0.976  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.472  -0.864   0.138  1.00  0.00           H  
HETATM   58  H32 UNL     1      -4.120   0.734   1.532  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.775  -0.706   1.282  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.629   1.710   0.563  1.00  0.00           H  
HETATM   61  H35 UNL     1      -5.966   2.110   2.167  1.00  0.00           H  
HETATM   62  H36 UNL     1      -9.058   3.160   3.090  1.00  0.00           H  
HETATM   63  H37 UNL     1      -7.016   0.159   4.924  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   17   18
CONECT   18   19   58
CONECT   19   20   24   59
CONECT   20   21   60   61
CONECT   21   22   22   23
CONECT   23   62
CONECT   24   25   25   26
CONECT   26   63
END

HMDB0241922
     RDKit          3D
N-Palmitoyl Aspartic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.0656    1.2640    2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    0.3183    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    0.5831    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.3342    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6341    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.0119   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2998   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -0.3702   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0361   -3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.2543   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.6762   -2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.7709   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.3529   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -1.4335   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.5509   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -0.7048   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.4529   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.0905    1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.0223    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    1.4143    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    1.5976    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    0.6620    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    2.8510    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474   -0.2815    3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.4014    3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -0.4433    4.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    1.5739    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.1386    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    0.7205    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    0.6334    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.7294    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.5892    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.1915   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9101    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -0.7638    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.5152    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7830    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1701   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.1650   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4525   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.1477   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.1648   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4923   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.1002   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.5190   -4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.0711   -3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.4744   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.3569   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -2.0360   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.1520   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.8436   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.9325   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.2711   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.4891   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -1.1614   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.4978   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -0.8641    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    0.7343    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.7061    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.7103    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.1096    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0576    3.1597    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161    0.1586    4.9244 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
  4  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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 23 62  1  0
 26 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Palmitoyl aspartate	Generator
Taurocholenate sulphate	Generator
Taurocholenic acid sulfuric acid	Generator
Taurocholenic acid sulphuric acid	Generator

Chemical Formula

C₂₀H₃₇NO₅

Average Molecular Weight

371.518

Monoisotopic Molecular Weight

371.267173295

IUPAC Name

(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid

Traditional Name

(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)

InChI Key

ZYJZBFYRVKLOAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Sulfated steroid skeleton
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
N-acyl-amine
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.81	ALOGPS
logP	-0.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	6.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.8 m³·mol⁻¹	ChemAxon
Polarizability	62.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.34	30932474
DeepCCS	[M-H]-	191.79	30932474
DeepCCS	[M-2H]-	224.996	30932474
DeepCCS	[M+Na]+	201.52	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Palmitoyl Aspartic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(O)=O)C(O)=O	4252.5	Standard polar	33892256
N-Palmitoyl Aspartic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(O)=O)C(O)=O	2560.7	Standard non polar	33892256
N-Palmitoyl Aspartic acid	CCCCCCCCCCCCCCCC(=O)NC(CC(O)=O)C(O)=O	2941.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Palmitoyl Aspartic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3036.0	Semi standard non polar	33892256
N-Palmitoyl Aspartic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2916.7	Standard non polar	33892256
N-Palmitoyl Aspartic acid,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3068.5	Standard polar	33892256
N-Palmitoyl Aspartic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3763.2	Semi standard non polar	33892256
N-Palmitoyl Aspartic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3381.5	Standard non polar	33892256
N-Palmitoyl Aspartic acid,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3387.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 10V, Positive-QTOF	splash10-00dr-0369000000-dc640e7c35ddfa782a2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 20V, Positive-QTOF	splash10-00ri-0952000000-a841cb8ea34e859c4566	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 40V, Positive-QTOF	splash10-001j-9400000000-55adb91e192092bc6884	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 10V, Negative-QTOF	splash10-0fk9-0109000000-2a51089a4945e869990b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 20V, Negative-QTOF	splash10-0019-9602000000-41167f507894b22575dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Palmitoyl Aspartic acid 40V, Negative-QTOF	splash10-000i-9320000000-a2f2307bec643d0fd215	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

145453483

PDB ID

Not Available

ChEBI ID

166739

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bradshaw HB, Walker JM: The expanding field of cannabimimetic and related lipid mediators. Br J Pharmacol. 2005 Feb;144(4):459-65. doi: 10.1038/sj.bjp.0706093. [PubMed:15655504 ]
Grapov D, Adams SH, Pedersen TL, Garvey WT, Newman JW: Type 2 diabetes associated changes in the plasma non-esterified fatty acids, oxylipins and endocannabinoids. PLoS One. 2012;7(11):e48852. doi: 10.1371/journal.pone.0048852. Epub 2012 Nov 8. [PubMed:23144998 ]
Raboune S, Stuart JM, Leishman E, Takacs SM, Rhodes B, Basnet A, Jameyfield E, McHugh D, Widlanski T, Bradshaw HB: Novel endogenous N-acyl amides activate TRPV1-4 receptors, BV-2 microglia, and are regulated in brain in an acute model of inflammation. Front Cell Neurosci. 2014 Aug 1;8:195. doi: 10.3389/fncel.2014.00195. eCollection 2014. [PubMed:25136293 ]
Cohen LJ, Esterhazy D, Kim SH, Lemetre C, Aguilar RR, Gordon EA, Pickard AJ, Cross JR, Emiliano AB, Han SM, Chu J, Vila-Farres X, Kaplitt J, Rogoz A, Calle PY, Hunter C, Bitok JK, Brady SF: Commensal bacteria make GPCR ligands that mimic human signalling molecules. Nature. 2017 Sep 7;549(7670):48-53. doi: 10.1038/nature23874. Epub 2017 Aug 30. [PubMed:28854168 ]
Bradshaw HB, Raboune S, Hollis JL: Opportunistic activation of TRP receptors by endogenous lipids: exploiting lipidomics to understand TRP receptor cellular communication. Life Sci. 2013 Mar 19;92(8-9):404-9. doi: 10.1016/j.lfs.2012.11.008. Epub 2012 Nov 20. [PubMed:23178153 ]
Long JZ, Roche AM, Berdan CA, Louie SM, Roberts AJ, Svensson KJ, Dou FY, Bateman LA, Mina AI, Deng Z, Jedrychowski MP, Lin H, Kamenecka TM, Asara JM, Griffin PR, Banks AS, Nomura DK, Spiegelman BM: Ablation of PM20D1 reveals N-acyl amino acid control of metabolism and nociception. Proc Natl Acad Sci U S A. 2018 Jul 17;115(29):E6937-E6945. doi: 10.1073/pnas.1803389115. Epub 2018 Jul 2. [PubMed:29967167 ]

Showing metabocard for N-Palmitoyl Aspartic acid (HMDB0241922)

MOL for HMDB0241922 (N-Palmitoyl Aspartic acid)

3D MOL for HMDB0241922 (N-Palmitoyl Aspartic acid)

3D SDF for HMDB0241922 (N-Palmitoyl Aspartic acid)

3D-SDF for HMDB0241922 (N-Palmitoyl Aspartic acid)

PDB for HMDB0241922 (N-Palmitoyl Aspartic acid)

3D PDB for HMDB0241922 (N-Palmitoyl Aspartic acid)

SMILES for HMDB0241922 (N-Palmitoyl Aspartic acid)

INCHI for HMDB0241922 (N-Palmitoyl Aspartic acid)

Structure for HMDB0241922 (N-Palmitoyl Aspartic acid)

3D Structure for HMDB0241922 (N-Palmitoyl Aspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra