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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-26 14:11:34 UTC
Update Date2022-03-07 02:51:02 UTC
HMDB IDHMDB0010699
Secondary Accession Numbers
  • HMDB10699
Metabolite Identification
Common NameCerP(d18:1/12:0)
DescriptionCerP(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
Data?1582752862
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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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
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   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
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   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
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  2  5  1  6  0  0  0
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  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
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  2 10  1  1  0  0  0
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  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
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  3 38  1  0  0  0  0
 39 26  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
Download

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

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
    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
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    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
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    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
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   -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
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   11.7893    1.6618   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9251    0.2987   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
Download

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


  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
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  2  5  1  6  0  0  0
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  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
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 17 16  1  0  0  0  0
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 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

$$$$
Download

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

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
    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
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    0.7003   -3.4516   -5.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 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
Download

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

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
Download

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

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

CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC
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INCHI for HMDB0010699 (CerP(d18:1/12:0))

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(Dodecanoyl)sphing-4-enine-1-phosphateChEBI
N-Dodecanoylsphing-4-enine-1-phosphateChEBI
N-Lauroylceramide-1-phosphateChEBI
N-Lauroylsphing-4-enine-1-phosphateChEBI
N-Lauroylsphingosine 1-phosphateChEBI
N-(Dodecanoyl)sphing-4-enine-1-phosphoric acidGenerator
N-Dodecanoylsphing-4-enine-1-phosphoric acidGenerator
N-Lauroylceramide-1-phosphoric acidGenerator
N-Lauroylsphing-4-enine-1-phosphoric acidGenerator
N-Lauroylsphingosine 1-phosphoric acidGenerator
Ceramide phosphateMetBuilder
N-(Dodecanoyl)-1-phosphate-sphing-4-enineMetBuilder
Ceramide phosphate(D18:1/12:0)MetBuilder
N-(Dodecanoyl)-1-phosphate-sphingosineMetBuilder
N-(Dodecanoyl)-1-phosphate-D-erythro-sphingosineMetBuilder
N-(Dodecanoyl)-1-phosphate-4-sphingenineMetBuilder
N-(Dodecanoyl)-1-phosphate-D-sphingosineMetBuilder
N-(Dodecanoyl)-1-phosphate-sphingenineMetBuilder
N-(Dodecanoyl)-1-phosphate-erythro-4-sphingenineMetBuilder
N-(Dodecanoyl)-sphing-4-enine-1-phosphateHMDB
N-Lauroyl-ceramide-1-phosphateHMDB
Chemical FormulaC30H60NO6P
Average Molecular Weight561.7743
Monoisotopic Molecular Weight561.415825169
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 NumberNot 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 KeyKXEMZGPJXBKYJP-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP7.11ALOGPS
logP8.8ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)0.00068ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.09 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity158.24 m³·mol⁻¹ChemAxon
Polarizability69.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+242.90931661259
DarkChem[M-H]-237.58331661259
DeepCCS[M+H]+246.85330932474
DeepCCS[M-H]-244.45730932474
DeepCCS[M-2H]-277.69630932474
DeepCCS[M+Na]+252.76530932474
AllCCS[M+H]+250.832859911
AllCCS[M+H-H2O]+249.932859911
AllCCS[M+NH4]+251.632859911
AllCCS[M+Na]+251.932859911
AllCCS[M-H]-237.532859911
AllCCS[M+Na-2H]-241.332859911
AllCCS[M+HCOO]-245.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CerP(d18:1/12:0)CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC4238.3Standard polar33892256
CerP(d18:1/12:0)CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC3698.9Standard non polar33892256
CerP(d18:1/12:0)CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC4321.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
CerP(d18:1/12:0),1TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC4108.7Semi standard non polar33892256
CerP(d18:1/12:0),1TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC4108.8Semi standard non polar33892256
CerP(d18:1/12:0),1TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C4078.5Semi standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC4085.3Semi standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC3809.2Standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC4875.6Standard polar33892256
CerP(d18:1/12:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C4113.6Semi standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C3832.8Standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C5276.9Standard polar33892256
CerP(d18:1/12:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC4075.4Semi standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC3912.1Standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCC4715.4Standard polar33892256
CerP(d18:1/12:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C4093.6Semi standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C3890.1Standard non polar33892256
CerP(d18:1/12:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C5018.3Standard polar33892256
CerP(d18:1/12:0),3TMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC4078.1Semi standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC3792.4Standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC4283.1Standard polar33892256
CerP(d18:1/12:0),3TMS,isomer #2CCCCCCCCCCCCC/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)C4106.0Semi standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #2CCCCCCCCCCCCC/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)C3834.3Standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #2CCCCCCCCCCCCC/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)C4580.4Standard polar33892256
CerP(d18:1/12:0),3TMS,isomer #3CCCCCCCCCCCCC/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)C4064.8Semi standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #3CCCCCCCCCCCCC/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)C3893.0Standard non polar33892256
CerP(d18:1/12:0),3TMS,isomer #3CCCCCCCCCCCCC/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)C4482.8Standard polar33892256
CerP(d18:1/12:0),4TMS,isomer #1CCCCCCCCCCCCC/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)C4122.4Semi standard non polar33892256
CerP(d18:1/12:0),4TMS,isomer #1CCCCCCCCCCCCC/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)C3834.5Standard non polar33892256
CerP(d18:1/12:0),4TMS,isomer #1CCCCCCCCCCCCC/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)C4073.0Standard polar33892256
CerP(d18:1/12:0),1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC4374.0Semi standard non polar33892256
CerP(d18:1/12:0),1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCC4361.1Semi standard non polar33892256
CerP(d18:1/12:0),1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCC)[Si](C)(C)C(C)(C)C4316.2Semi standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC4594.6Semi standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC4084.2Standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #1CCCCCCCCCCCCC/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)CCCCCCCCCCC4846.2Standard polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #2CCCCCCCCCCCCC/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)C4581.5Semi standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #2CCCCCCCCCCCCC/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)C4127.2Standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #2CCCCCCCCCCCCC/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)C5158.7Standard polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #3CCCCCCCCCCCCC/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)CCCCCCCCCCC4607.5Semi standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #3CCCCCCCCCCCCC/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)CCCCCCCCCCC4135.2Standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #3CCCCCCCCCCCCC/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)CCCCCCCCCCC4775.4Standard polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #4CCCCCCCCCCCCC/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)C4540.3Semi standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #4CCCCCCCCCCCCC/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)C4173.3Standard non polar33892256
CerP(d18:1/12:0),2TBDMS,isomer #4CCCCCCCCCCCCC/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)C4999.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (1 TMS) - 70eV, Positivesplash10-01vk-9303253000-a63ed1dc48c071e0d0de2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS ("CerP(d18:1/12:0),1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/12:0) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOFsplash10-03di-3090000000-d79f7fb1ec608c3c3b602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOFsplash10-03di-3090000000-27d1068691faf2595dd52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOFsplash10-03di-3090000000-bdc2138ea24a2bb41e262021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 10V, Positive-QTOFsplash10-03di-0101970000-5d6e7913dab336a837ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 20V, Positive-QTOFsplash10-03dj-0111920000-bbc44b967e0cc27260462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Positive-QTOFsplash10-0592-6900000000-ef163c1c4374789d8d002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 10V, Negative-QTOFsplash10-03di-2000090000-082e873cd7cd9461c58f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 20V, Negative-QTOFsplash10-03fr-9000080000-460d775bac5d95ce95962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/12:0) 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027849
KNApSAcK IDNot Available
Chemspider ID4446693
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283580
PDB ID1PZ
ChEBI ID72718
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. 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 ]
  7. 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 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.