NP-MRD: Showing NP-Card for CerP(d18:1/22:0) (NP0091099)

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Record Information

Version

2.0

Created at

2022-05-11 18:30:42 UTC

Updated at

2022-05-11 18:30:42 UTC

NP-MRD ID

NP0091099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CerP(d18:1/22:0)

Description

CerP(d18:1/22:0), Also known as ceramide phosphate, 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. Thus, cerp(D18:1/22:0) Is considered to be a ceramide lipid molecule. CerP(d18:1/22:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. CerP(d18:1/22:0) Is a ceramide 1-phosphate belonging to the sphingolipid class of molecules. The most frequent fatty acids found in animal ceramides are 18:0, 24:0 And 24:1(N-9). Ceramides are amides of fatty acids with long-chain di- or trihydroxy bases, the commonest in animals being sphingosine and in plants phytosphingosine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201172D          

 50 49  0  0  1  0            999 V2000
   18.3901  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7150  -12.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0399  -11.7723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0652  -12.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1882  -12.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403  -11.7723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506  -11.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1301  -12.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4155  -11.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3028  -12.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737  -14.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724  -11.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6139  -11.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4675  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6109  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3254  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232  -12.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9013  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4724  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7579  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697  -12.9416    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
 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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  3 27  1  0  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  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  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  END

     RDKit          3D

128127  0  0  0  0  0  0  0  0999 V2000
   13.3818   -3.0991    2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4216   -2.5337    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   -1.1112    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -0.4965   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3248    0.9032    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    0.8856    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759    2.2997    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    2.9552   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    2.0660   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3887    2.6483   -3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087    1.9819   -4.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    1.5646   -4.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.4902   -3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.3503   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.3436   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.2015    0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3356    1.4117    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.5289    0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8602   -1.8621   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.5009    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -4.0027   -0.8130 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.2666   -4.2000   -1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -5.2239    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -4.0872   -1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.3348    0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.4591    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.2494    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.3894    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.3138    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.5122    2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    1.4501    3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.1657    2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    0.0777    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    1.1694    2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016    1.3327    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1841   -3.8649    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5400   -2.3019    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776   -3.0791    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741   -2.4271    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214   -0.5391    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966   -1.2271    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.4557   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -1.0898   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3240    1.3889   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241201172D          

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  2  1  1  0  0  0  0
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  8  6  1  0  0  0  0
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  2 10  1  1  0  0  0
 12 11  2  0  0  0  0
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 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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 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
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 27 26  2  0  0  0  0
  3 27  1  0  0  0  0
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 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
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 39 38  1  0  0  0  0
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 43 44  1  0  0  0  0
 46 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1

> <INCHI_KEY>
ZRTZYMMYLZPKEQ-GLQCRSEXSA-N

> <FORMULA>
C40H80NO6P

> <MOLECULAR_WEIGHT>
702.0401

> <EXACT_MASS>
701.572325809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
90.78285323902423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.35

> <JCHEM_LOGP>
13.247376882148707

> <ALOGPS_LOGS>
-7.06

> <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>
0.0006800844954926166

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
204.25459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C22 CerP

> <JCHEM_VEBER_RULE>
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      34.328 -21.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.068 -22.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.808 -21.975   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      35.588 -22.702   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      32.085 -24.158   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0      36.849 -21.975   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      36.121 -20.715   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      37.576 -23.235   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.109 -21.247   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      34.165 -24.213   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      30.751 -24.928   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.751 -26.468   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      30.935 -20.769   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      32.879 -20.610   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.470 -22.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.803 -21.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.137 -22.745   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.471 -21.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.805 -22.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.138 -21.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.472 -22.745   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.806 -21.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.139 -22.745   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.473 -21.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.807 -22.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.140 -21.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.474 -22.745   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.157 -21.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.803 -22.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.417 -24.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.084 -24.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.750 -24.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.416 -24.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.082 -24.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.749 -24.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.415 -24.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.081 -24.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.748 -24.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.414 -24.928   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.080 -24.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.747 -24.928   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.413 -24.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.079 -24.928   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.746 -24.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.078 -24.158   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.412 -24.928   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.745 -24.928   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.411 -24.158   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.077 -24.928   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.743 -24.158   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5   10                                             
CONECT    3    2   13   14   27                                             
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   30                                                  
CONECT   12   11                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15   16   28                                                       
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   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3                                                       
CONECT   28   15   29                                                       
CONECT   29   28                                                            
CONECT   30   11   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   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   46   47                                                       
CONECT   46   45   44                                                       
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-(Docosanoyl)sphing-4-enine 1-phosphate	HMDB
N-(Docosanoyl)sphing-4-enine 1-phosphoric acid	HMDB
N-(Docosanoyl)-sphing-4-enine-1-phosphate	HMDB
[(e,2S,3R)-2-(Docosanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate	HMDB
Ceramide phosphate	HMDB
N-(Docosanoyl)-1-phosphate-sphing-4-enine	HMDB
Ceramide phosphate(D18:1/22:0)	HMDB
N-(Docosanoyl)-1-phosphate-sphingosine	HMDB
N-(Docosanoyl)-1-phosphate-D-erythro-sphingosine	HMDB
N-(Docosanoyl)-1-phosphate-4-sphingenine	HMDB
N-(Docosanoyl)-1-phosphate-D-sphingosine	HMDB
N-(Docosanoyl)-1-phosphate-sphingenine	HMDB
N-(Docosanoyl)-1-phosphate-erythro-4-sphingenine	HMDB

Chemical Formula

C₄₀H₈₀NO₆P

Average Mass

702.0401 Da

Monoisotopic Mass

701.57233 Da

IUPAC Name

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

Traditional Name

C22 CerP

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1

InChI Key

ZRTZYMMYLZPKEQ-GLQCRSEXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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:73138 )
Ceramide 1-phosphates (LMSP02050006 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.35	ALOGPS
logP	13.25	ChemAxon
logS	-7.1	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	38	ChemAxon
Refractivity	204.25 m³·mol⁻¹	ChemAxon
Polarizability	90.78 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

External Links

HMDB ID

HMDB0010703

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027853

KNApSAcK ID

Not Available

Chemspider ID

4446698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283585

PDB ID

Not Available

ChEBI ID

73138

Good Scents ID

Not Available

References

General References

Showing NP-Card for CerP(d18:1/22:0) (NP0091099)

MOL for NP0091099 (CerP(d18:1/22:0))

3D MOL for NP0091099 (CerP(d18:1/22:0))

3D SDF for NP0091099 (CerP(d18:1/22:0))

3D-SDF for NP0091099 (CerP(d18:1/22:0))

PDB for NP0091099 (CerP(d18:1/22:0))

3D PDB for NP0091099 (CerP(d18:1/22:0))

SMILES for NP0091099 (CerP(d18:1/22:0))

INCHI for NP0091099 (CerP(d18:1/22:0))

Structure for NP0091099 (CerP(d18:1/22:0))

3D Structure for NP0091099 (CerP(d18:1/22:0))