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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-26 14:11:34 UTC

Update Date

2022-03-07 02:51:02 UTC

HMDB ID

HMDB0010699

Secondary Accession Numbers

HMDB10699

Metabolite Identification

Common Name

CerP(d18:1/12:0)

Description

CerP(d18:1/12:0), also known as N-dodecanoyl-sphing-4-enine-1-phosphate, is a ceramide phosphate (CerP). Ceramide phosphates are members of the class of compounds known as sphingolipids (SPs), or glycosylceramides. SPs are lipids containing a backbone of sphingoid bases (e.g. sphingosine or sphinganine) that are often covalently bound to a fatty acid derivative through N-acylation. SPs are found in cell membranes, particularly in peripheral nerve cells and the cells found in the central nervous system (including the brain and spinal cord). Sphingolipids are extremely versatile molecules that have functions controlling fundamental cellular processes such as cell division, differentiation, and cell death. Impairments associated with sphingolipid metabolism are associated with many common human diseases such as diabetes, various cancers, microbial infections, diseases of the cardiovascular and respiratory systems, Alzheimer’s disease and other neurological syndromes. The biosynthesis and catabolism of sphingolipids involves a large number of intermediate metabolites where many different enzymes are involved. Simple sphingolipids, which include the sphingoid bases and ceramides, make up the early products of the sphingolipid synthetic pathways, while complex sphingolipids may be formed by the addition of head groups to the ceramide template (Wikipedia). In humans, ceramide phosphate are formed from ceramides by the action of a specific ceramide kinase (CerK) and can be dephosphorylated by phosphatidate phosphatase back to the ceramide. CerPs are an important metabolite of ceramide as it acts as a mediator of the inflammatory response. CerPs are also known to have a dual regulatory capacity acting as intracellular second messengers to regulate cell survival, or as extracellular receptor ligands to stimulate chemotaxis. Moreover, CerPs have been shown to be specific and potent inducers of arachidonic acid and prostanoid synthesis in cells through the translocation and activation of cytoplasmic phospholipase A2. In terms of its appearance and structure, CerP(d18:1/12:0) is a colorless solid that consists of an unsaturated 18-carbon sphingoid base with an attached saturated dodecanoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481 ).

Structure

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


  Mrv0541 02241201162D          

 40 39  0  0  1  0            999 V2000
   15.1726   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975   -3.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8223   -3.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8477   -3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707   -4.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5228   -3.0547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126   -3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -2.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852   -4.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -5.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3548   -2.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3964   -2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255   -4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977   -4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -4.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9729   -4.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3921   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2499   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6789   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3934   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1079   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  1  0  0  0
 12 11  2  0  0  0  0
  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
  3 38  1  0  0  0  0
 39 26  1  0  0  0  0
 40 39  1  0  0  0  0
M  END

HMDB0010699
     RDKit          3D
CerP(d18:1/12:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   11.9528    0.5969   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -0.1740   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.4836    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8415    0.0132    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681    0.0355    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.7226   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -0.7898   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -1.4614    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.0497    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.3531    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8391    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    0.0652    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.5134    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.3892    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.1772    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3368   -1.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -1.5165   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.6087   -1.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.2131   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -2.2671   -2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -2.9032   -4.4910 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7003   -3.4516   -5.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -1.6843   -5.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -4.0929   -4.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.4568   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.4939   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    2.5312   -1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    1.5055    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    2.3788    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    2.4667    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    1.0927    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.2891    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465    0.8583    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3873   -0.0444   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7279    0.4967   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6301    0.6742    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9856    1.1884    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7327    0.2423   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    1.6618   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    0.3604   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251    0.2987   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467   -1.2276   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -0.2087   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6509    1.5972   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067    0.4426    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    0.6573    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356   -1.0188    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623   -0.3446    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903    1.1170    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -1.7220   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -0.1386   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -1.2535   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    0.2587   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -2.5731    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.4669    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -1.3934    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -1.7355    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    1.0201    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    0.5438    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.9486    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.9072    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.0103    3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.9944    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0294    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    1.6054    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8129    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -0.6260    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.5357   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -2.2303   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.4601   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4466   -0.7380    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    0.0867    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    1.8069    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610    0.9616    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786   -0.1891   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4571   -1.0544    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2111   -0.2779   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736    1.4253   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7718   -0.3146    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977    2.1521   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6145    1.4068    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1757    0.0809   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9769   -0.7064   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6971    0.7115   -0.8835 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
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  9 10  1  0
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  1 39  1  0
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 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END


  Mrv0541 02241201162D          

 40 39  0  0  1  0            999 V2000
   15.1726   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975   -3.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8223   -3.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8477   -3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707   -4.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5228   -3.0547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126   -3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -2.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2562   -4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -5.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3964   -2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255   -4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977   -4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2422   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  1  0  0  0
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 35 34  1  0  0  0  0
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 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
  3 38  1  0  0  0  0
 39 26  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010699

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

> <INCHI_KEY>
KXEMZGPJXBKYJP-VARSQMIESA-N

> <FORMULA>
C30H60NO6P

> <MOLECULAR_WEIGHT>
561.7743

> <EXACT_MASS>
561.415825169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.41671224301766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
8.801690232148712

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.53576421657912

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.528373897312878

> <JCHEM_PKA_STRONGEST_BASIC>
0.0006800844954952812

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
158.2446

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010699
     RDKit          3D
CerP(d18:1/12:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   11.9528    0.5969   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -0.1740   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.4836    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.322  -5.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.062  -6.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.802  -5.702   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.582  -6.430   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      26.079  -7.885   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0      30.843  -5.702   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      30.115  -4.442   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.570  -6.962   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.103  -4.974   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      28.159  -7.940   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      24.745  -8.655   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.745 -10.195   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      24.929  -4.496   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      26.873  -4.338   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.381  -7.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.080  -8.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.716  -8.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.415  -8.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.051  -8.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.749  -8.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.385  -8.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.084  -9.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.720  -8.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.419  -9.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.055  -8.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.464  -6.472   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.797  -5.702   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.131  -6.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.465  -5.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.799  -6.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.132  -5.702   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.466  -6.472   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.800  -5.702   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.133  -6.472   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.467  -5.702   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.801  -6.472   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.134  -5.702   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.468  -6.472   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.151  -5.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.797  -6.400   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5   10                                             
CONECT    3    2   13   14   38                                             
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2                                                            
CONECT   11   12    5   15                                                  
CONECT   12   11                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27   39                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    3                                                       
CONECT   39   26   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0010699
HETATM    1  C1  UNL     1      11.953   0.597  -2.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.848  -0.174  -1.279  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.752   0.484   0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.841   0.013   1.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.368   0.036   0.934  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.758  -0.723  -0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.287  -0.790  -0.294  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.446  -1.461   0.700  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.414  -1.050   2.109  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.064   0.353   2.420  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.706   0.839   2.029  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.613   0.065   2.696  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.225   0.513   2.441  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.659   0.389   1.094  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.253  -0.177   0.100  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.750  -0.337  -1.287  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.434  -1.516  -1.766  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.715  -0.609  -1.334  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.014  -1.213  -2.717  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.165  -2.267  -2.972  1.00  0.00           O  
HETATM   21  P1  UNL     1      -0.512  -2.903  -4.491  1.00  0.00           P  
HETATM   22  O3  UNL     1       0.700  -3.452  -5.164  1.00  0.00           O  
HETATM   23  O4  UNL     1      -1.206  -1.684  -5.436  1.00  0.00           O  
HETATM   24  O5  UNL     1      -1.720  -4.093  -4.259  1.00  0.00           O  
HETATM   25  N1  UNL     1      -1.546   0.457  -1.006  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.347   1.494  -0.698  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.585   2.531  -1.389  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.115   1.505   0.628  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.299   2.379   0.471  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.128   2.467   1.745  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.521   1.093   2.158  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.315   0.289   1.190  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.646   0.858   0.814  1.00  0.00           C  
HETATM   34  C26 UNL     1      -8.387  -0.044  -0.153  1.00  0.00           C  
HETATM   35  C27 UNL     1      -9.728   0.497  -0.515  1.00  0.00           C  
HETATM   36  C28 UNL     1     -10.630   0.674   0.679  1.00  0.00           C  
HETATM   37  C29 UNL     1     -11.986   1.188   0.290  1.00  0.00           C  
HETATM   38  C30 UNL     1     -12.733   0.242  -0.637  1.00  0.00           C  
HETATM   39  H1  UNL     1      11.789   1.662  -1.807  1.00  0.00           H  
HETATM   40  H2  UNL     1      11.904   0.360  -3.131  1.00  0.00           H  
HETATM   41  H3  UNL     1      12.925   0.299  -1.599  1.00  0.00           H  
HETATM   42  H4  UNL     1      11.247  -1.228  -1.216  1.00  0.00           H  
HETATM   43  H5  UNL     1      10.019  -0.209  -1.955  1.00  0.00           H  
HETATM   44  H6  UNL     1      10.651   1.597  -0.171  1.00  0.00           H  
HETATM   45  H7  UNL     1      11.807   0.443   0.483  1.00  0.00           H  
HETATM   46  H8  UNL     1      10.058   0.657   1.998  1.00  0.00           H  
HETATM   47  H9  UNL     1      10.136  -1.019   1.429  1.00  0.00           H  
HETATM   48  H10 UNL     1       7.962  -0.345   1.901  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.990   1.117   0.933  1.00  0.00           H  
HETATM   50  H12 UNL     1       8.230  -1.722  -0.338  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.068  -0.139  -1.129  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.996  -1.253  -1.310  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.846   0.259  -0.426  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.759  -2.573   0.713  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.392  -1.467   0.284  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.280  -1.393   2.668  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.571  -1.736   2.571  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.806   1.020   1.905  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.240   0.544   3.517  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.657   0.949   0.944  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.653   1.907   2.417  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.766  -0.010   3.797  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.708  -0.994   2.308  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.509   0.029   3.200  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.169   1.605   2.796  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.330   0.813   0.939  1.00  0.00           H  
HETATM   67  H29 UNL     1       2.251  -0.626   0.348  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.064   0.536  -1.884  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.235  -2.230  -1.097  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.898  -1.460  -0.583  1.00  0.00           H  
HETATM   71  H33 UNL     1      -2.057  -1.625  -2.639  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.976  -0.460  -3.502  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.567  -1.392  -6.112  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.334  -3.757  -3.546  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.152   1.100  -2.147  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.407   1.952   1.381  1.00  0.00           H  
HETATM   77  H39 UNL     1      -3.289   0.468   0.911  1.00  0.00           H  
HETATM   78  H40 UNL     1      -3.936   3.400   0.183  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.929   2.010  -0.360  1.00  0.00           H  
HETATM   80  H42 UNL     1      -4.499   2.985   2.489  1.00  0.00           H  
HETATM   81  H43 UNL     1      -5.989   3.121   1.508  1.00  0.00           H  
HETATM   82  H44 UNL     1      -4.623   0.476   2.440  1.00  0.00           H  
HETATM   83  H45 UNL     1      -6.099   1.209   3.122  1.00  0.00           H  
HETATM   84  H46 UNL     1      -6.447  -0.738   1.656  1.00  0.00           H  
HETATM   85  H47 UNL     1      -5.707   0.087   0.266  1.00  0.00           H  
HETATM   86  H48 UNL     1      -7.482   1.807   0.272  1.00  0.00           H  
HETATM   87  H49 UNL     1      -8.261   0.962   1.714  1.00  0.00           H  
HETATM   88  H50 UNL     1      -7.779  -0.189  -1.079  1.00  0.00           H  
HETATM   89  H51 UNL     1      -8.457  -1.054   0.322  1.00  0.00           H  
HETATM   90  H52 UNL     1     -10.211  -0.278  -1.180  1.00  0.00           H  
HETATM   91  H53 UNL     1      -9.674   1.425  -1.085  1.00  0.00           H  
HETATM   92  H54 UNL     1     -10.225   1.353   1.437  1.00  0.00           H  
HETATM   93  H55 UNL     1     -10.772  -0.315   1.186  1.00  0.00           H  
HETATM   94  H56 UNL     1     -11.898   2.152  -0.294  1.00  0.00           H  
HETATM   95  H57 UNL     1     -12.615   1.407   1.159  1.00  0.00           H  
HETATM   96  H58 UNL     1     -12.176   0.081  -1.571  1.00  0.00           H  
HETATM   97  H59 UNL     1     -12.977  -0.706  -0.104  1.00  0.00           H  
HETATM   98  H60 UNL     1     -13.697   0.712  -0.884  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   15   66
CONECT   15   16   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   25   70
CONECT   19   20   71   72
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   73
CONECT   24   74
CONECT   25   26   75
CONECT   26   27   27   28
CONECT   28   29   76   77
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   96   97   98
END

HMDB0010699
     RDKit          3D
CerP(d18:1/12:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   11.9528    0.5969   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -0.1740   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.4836    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8415    0.0132    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681    0.0355    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.7226   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -0.7898   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -1.4614    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.0497    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.3531    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8391    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    0.0652    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.5134    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.3892    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.1772    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3368   -1.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -1.5165   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.6087   -1.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.2131   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -2.2671   -2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -2.9032   -4.4910 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7003   -3.4516   -5.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -1.6843   -5.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -4.0929   -4.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.4568   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.4939   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    2.5312   -1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    1.5055    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    2.3788    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    2.4667    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    1.0927    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.2891    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465    0.8583    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3873   -0.0444   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7279    0.4967   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6301    0.6742    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9856    1.1884    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7327    0.2423   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    1.6618   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    0.3604   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251    0.2987   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467   -1.2276   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -0.2087   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6509    1.5972   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067    0.4426    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    0.6573    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356   -1.0188    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623   -0.3446    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903    1.1170    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -1.7220   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -0.1386   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -1.2535   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    0.2587   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -2.5731    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.4669    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -1.3934    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -1.7355    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    1.0201    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    0.5438    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.9486    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.9072    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.0103    3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.9944    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0294    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    1.6054    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8129    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -0.6260    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.5357   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -2.2303   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.4601   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.6246   -2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -0.4598   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -1.3916   -6.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -3.7565   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.1002   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    1.9525    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.4681    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    3.4002    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    2.0096   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    2.9850    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    3.1205    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.4757    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995    1.2090    3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -0.7380    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    0.0867    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    1.8069    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610    0.9616    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786   -0.1891   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4571   -1.0544    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2111   -0.2779   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736    1.4253   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    1.3529    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7718   -0.3146    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977    2.1521   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6145    1.4068    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1757    0.0809   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9769   -0.7064   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6971    0.7115   -0.8835 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  2  0
 15 16  1  0
 16 17  1  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
 21 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
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 33 86  1  0
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 34 88  1  0
 34 89  1  0
 35 90  1  0
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 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(Dodecanoyl)sphing-4-enine-1-phosphate	ChEBI
N-Dodecanoylsphing-4-enine-1-phosphate	ChEBI
N-Lauroylceramide-1-phosphate	ChEBI
N-Lauroylsphing-4-enine-1-phosphate	ChEBI
N-Lauroylsphingosine 1-phosphate	ChEBI
N-(Dodecanoyl)sphing-4-enine-1-phosphoric acid	Generator
N-Dodecanoylsphing-4-enine-1-phosphoric acid	Generator
N-Lauroylceramide-1-phosphoric acid	Generator
N-Lauroylsphing-4-enine-1-phosphoric acid	Generator
N-Lauroylsphingosine 1-phosphoric acid	Generator
Ceramide phosphate	MetBuilder
N-(Dodecanoyl)-1-phosphate-sphing-4-enine	MetBuilder
Ceramide phosphate(D18:1/12:0)	MetBuilder
N-(Dodecanoyl)-1-phosphate-sphingosine	MetBuilder
N-(Dodecanoyl)-1-phosphate-D-erythro-sphingosine	MetBuilder
N-(Dodecanoyl)-1-phosphate-4-sphingenine	MetBuilder
N-(Dodecanoyl)-1-phosphate-D-sphingosine	MetBuilder
N-(Dodecanoyl)-1-phosphate-sphingenine	MetBuilder
N-(Dodecanoyl)-1-phosphate-erythro-4-sphingenine	MetBuilder
N-(Dodecanoyl)-sphing-4-enine-1-phosphate	HMDB
N-Lauroyl-ceramide-1-phosphate	HMDB

Chemical Formula

C₃₀H₆₀NO₆P

Average Molecular Weight

561.7743

Monoisotopic Molecular Weight

561.415825169

IUPAC Name

{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

InChI Key

KXEMZGPJXBKYJP-VARSQMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acylsphingosine 1-phosphate (CHEBI:72718 )
Ceramide 1-phosphates (LMSP02050001 )

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0010699)

Disposition

Biological location

Cellular substructure

Tissue

All Tissues (HMDB: HMDB0010699)
All Tissues (HMDB: HMDB0010699)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010699)

Source

Endogenous

Endogenous (HMDB: HMDB0010699)

Animal

Animal (HMDB: HMDB0010699)

Exogenous

Food

Food (HMDB: HMDB0010699)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0010699)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0010699)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010699)
Sphingolipid Metabolism (PathBank: SMP0063667)

Disease pathway

Globoid Cell Leukodystrophy (PathBank: SMP0120702)
Metachromatic Leukodystrophy (MLD) (PathBank: SMP0120738)
Krabbe Disease (PathBank: SMP0120810)
Globoid Cell Leukodystrophy (HMDB: HMDB0010699)
Gaucher Disease (PathBank: SMP0120481)
Fabry Disease (PathBank: SMP0120809)

Lipid metabolism pathway (HMDB: HMDB0010699)

Cellular process

Cell signaling (HMDB: HMDB0010699)

Biochemical process

Lipid transport (HMDB: HMDB0010699)

Role

Biological role

Energy source (HMDB: HMDB0010699)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0010699)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010699)

Physical Properties

State

Solid

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
Water Solubility	0.00018 g/L	ALOGPS
logP	7.11	ALOGPS
logP	8.8	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	0.00068	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	158.24 m³·mol⁻¹	ChemAxon
Polarizability	69.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.909	31661259
DarkChem	[M-H]-	237.583	31661259
DeepCCS	[M+H]+	246.853	30932474
DeepCCS	[M-H]-	244.457	30932474
DeepCCS	[M-2H]-	277.696	30932474
DeepCCS	[M+Na]+	252.765	30932474
AllCCS	[M+H]+	250.8	32859911
AllCCS	[M+H-H2O]+	249.9	32859911
AllCCS	[M+NH4]+	251.6	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	241.3	32859911
AllCCS	[M+HCOO]-	245.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.98 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3036 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.98 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3685.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	269.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	720.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1055.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	908.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	385.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2288.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	816.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1946.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	800.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	539.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	354.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	316.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CerP(d18:1/12:0)	CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC	4238.3	Standard polar	33892256
CerP(d18:1/12:0)	CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC	3698.9	Standard non polar	33892256
CerP(d18:1/12:0)	CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC	4321.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CerP(d18:1/12:0),1TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC	4108.7	Semi standard non polar	33892256
CerP(d18:1/12:0),1TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4108.8	Semi standard non polar	33892256
CerP(d18:1/12:0),1TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4078.5	Semi standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4085.3	Semi standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	3809.2	Standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4875.6	Standard polar	33892256
CerP(d18:1/12:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4113.6	Semi standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	3832.8	Standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	5276.9	Standard polar	33892256
CerP(d18:1/12:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4075.4	Semi standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	3912.1	Standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4715.4	Standard polar	33892256
CerP(d18:1/12:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4093.6	Semi standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	3890.1	Standard non polar	33892256
CerP(d18:1/12:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	5018.3	Standard polar	33892256
CerP(d18:1/12:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4078.1	Semi standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	3792.4	Standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC	4283.1	Standard polar	33892256
CerP(d18:1/12:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4106.0	Semi standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	3834.3	Standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4580.4	Standard polar	33892256
CerP(d18:1/12:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4064.8	Semi standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	3893.0	Standard non polar	33892256
CerP(d18:1/12:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4482.8	Standard polar	33892256
CerP(d18:1/12:0),4TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4122.4	Semi standard non polar	33892256
CerP(d18:1/12:0),4TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	3834.5	Standard non polar	33892256
CerP(d18:1/12:0),4TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C	4073.0	Standard polar	33892256
CerP(d18:1/12:0),1TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC	4374.0	Semi standard non polar	33892256
CerP(d18:1/12:0),1TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4361.1	Semi standard non polar	33892256
CerP(d18:1/12:0),1TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4316.2	Semi standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4594.6	Semi standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4084.2	Standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4846.2	Standard polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4581.5	Semi standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4127.2	Standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5158.7	Standard polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4607.5	Semi standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4135.2	Standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC	4775.4	Standard polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4540.3	Semi standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4173.3	Standard non polar	33892256
CerP(d18:1/12:0),2TBDMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4999.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (1 TMS) - 70eV, Positive	splash10-01vk-9303253000-a63ed1dc48c071e0d0de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS ("CerP(d18:1/12:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOF	splash10-03di-3090000000-d79f7fb1ec608c3c3b60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOF	splash10-03di-3090000000-27d1068691faf2595dd5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOF	splash10-03di-3090000000-bdc2138ea24a2bb41e26	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 10V, Positive-QTOF	splash10-03di-0101970000-5d6e7913dab336a837ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 20V, Positive-QTOF	splash10-03dj-0111920000-bbc44b967e0cc2726046	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOF	splash10-0592-6900000000-ef163c1c4374789d8d00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 10V, Negative-QTOF	splash10-03di-2000090000-082e873cd7cd9461c58f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 20V, Negative-QTOF	splash10-03fr-9000080000-460d775bac5d95ce9596	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

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

FDB027849

KNApSAcK ID

Not Available

Chemspider ID

4446693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283580

PDB ID

1PZ

ChEBI ID

72718

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Xiao JF, Varghese RS, Zhou B, Nezami Ranjbar MR, Zhao Y, Tsai TH, Di Poto C, Wang J, Goerlitz D, Luo Y, Cheema AK, Sarhan N, Soliman H, Tadesse MG, Ziada DH, Ressom HW: LC-MS based serum metabolomics for identification of hepatocellular carcinoma biomarkers in Egyptian cohort. J Proteome Res. 2012 Dec 7;11(12):5914-23. doi: 10.1021/pr300673x. Epub 2012 Nov 1. [PubMed:23078175 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for CerP(d18:1/12:0) (HMDB0010699)

MOL for HMDB0010699 (CerP(d18:1/12:0))

3D MOL for HMDB0010699 (CerP(d18:1/12:0))

3D SDF for HMDB0010699 (CerP(d18:1/12:0))

3D-SDF for HMDB0010699 (CerP(d18:1/12:0))

PDB for HMDB0010699 (CerP(d18:1/12:0))

3D PDB for HMDB0010699 (CerP(d18:1/12:0))

SMILES for HMDB0010699 (CerP(d18:1/12:0))

INCHI for HMDB0010699 (CerP(d18:1/12:0))

Structure for HMDB0010699 (CerP(d18:1/12:0))

3D Structure for HMDB0010699 (CerP(d18:1/12:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra