Hmdb loader

Showing metabocard for PE-NMe2(22:1(13Z)/22:1(13Z)) (HMDB0114458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 01:45:34 UTC
Update Date2022-11-30 19:25:45 UTC
HMDB IDHMDB0114458
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(22:1(13Z)/22:1(13Z))
DescriptionPE-NMe2(22:1(13Z)/22:1(13Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe2(22:1(13Z)/22:1(13Z)), in particular, consists of one chain of erucic acid at the C-1 position and one chain of erucic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.
Structure
Data?1563873481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

PE-NMe2(22:1(13Z)/22:1(13Z))
  Mrv1652303302022342D          

 62 61  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1995   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

HMDB0114458
     RDKit          3D
PE-NMe2(22:1(13Z)/22:1(13Z))
159158  0  0  0  0  0  0  0  0999 V2000
    0.7425    0.8203    8.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.1335    7.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.0543    7.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.2073    6.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.3874    6.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    1.7703    6.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.0849    4.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.9632    3.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.5413    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.4809    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    0.8520    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2091   -5.2416   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -5.8030   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -4.7536   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -5.3196   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -4.3294   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -3.3858    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -4.4012   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573   -3.4816    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3336    1.6693   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4209    0.2034   -5.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0994   -1.1612   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.7978    9.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.3313    9.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.1752    8.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    2.0100    8.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.3945    6.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1085   -0.5227    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0345   -1.2619    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

PE-NMe2(22:1(13Z)/22:1(13Z))
  Mrv1652303302022342D          

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M  END
> <DATABASE_ID>
HMDB0114458

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,49H,5-18,23-48H2,1-4H3,(H,55,56)/b21-19-,22-20-

> <INCHI_KEY>
MSQLAVYSKIAZSS-WRBBJXAJSA-N

> <FORMULA>
C51H98NO8P

> <MOLECULAR_WEIGHT>
884.318

> <EXACT_MASS>
883.703006118

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
112.4546029437578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.90

> <JCHEM_LOGP>
15.408982562848834

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
258.51840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(13Z)-docos-13-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

HMDB0114458
     RDKit          3D
PE-NMe2(22:1(13Z)/22:1(13Z))
159158  0  0  0  0  0  0  0  0999 V2000
    0.7425    0.8203    8.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.1335    7.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.0543    7.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.2073    6.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.3874    6.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    1.7703    6.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.0849    4.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.9632    3.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.5413    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.4809    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    0.8520    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.1562    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.4798    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.1531    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -3.4068    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2091   -5.2416   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5354   -5.3196   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -4.3294   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -3.3858    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -4.4012   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0517   -2.8673    6.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3546   -0.7401   -4.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.0488   -4.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -1.1612   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.7978    9.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 94  1  0
 18 95  1  0
 18 96  1  0
 19 97  1  0
 19 98  1  0
 20 99  1  0
 20100  1  0
 21101  1  0
 21102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 27106  1  0
 27107  1  0
 31108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 36113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 37118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 44126  1  0
 45127  1  0
 45128  1  0
 46129  1  0
 46130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 48134  1  0
 49135  1  0
 49136  1  0
 50137  1  0
 50138  1  0
 51139  1  0
 51140  1  0
 52141  1  0
 53142  1  0
 54143  1  0
 54144  1  0
 55145  1  0
 55146  1  0
 56147  1  0
 56148  1  0
 57149  1  0
 57150  1  0
 58151  1  0
 58152  1  0
 59153  1  0
 59154  1  0
 60155  1  0
 60156  1  0
 61157  1  0
 61158  1  0
 61159  1  0
M  END
Download

PDB for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(22:1(13Z)/22:1(13Z))                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.306  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.744  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.411  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.078  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.745  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.412  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.079  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.746  21.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.413  20.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.080  21.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.487  18.501   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.154  17.730   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    2   40                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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   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   39                                                       
CONECT   39   38                                                            
CONECT   40   15   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
Download

3D PDB for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

COMPND    HMDB0114458
HETATM    1  C1  UNL     1       0.742   0.820   8.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.353   1.134   7.681  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.279  -0.054   7.581  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.401   0.207   6.534  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.176   1.387   6.930  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.328   1.770   6.108  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.231   2.085   4.682  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.937   0.963   3.688  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.845   1.541   2.334  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.880   1.481   1.487  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.595   0.852   1.504  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.191  -0.156   2.515  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.961  -1.480   2.365  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.582  -2.153   1.057  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.443  -3.407   0.917  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.061  -4.130  -0.376  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.649  -4.626  -0.280  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.209  -5.242  -1.599  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.206  -5.803  -1.446  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.124  -4.754  -0.882  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.535  -5.320  -0.791  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.414  -4.329  -0.074  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.796  -3.386   0.500  1.00  0.00           O  
HETATM   24  O2  UNL     1       5.785  -4.401  -0.013  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.557  -3.482   0.698  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.420  -2.046   0.341  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.296  -1.261   1.346  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.939  -1.693   2.603  1.00  0.00           O  
HETATM   29  P1  UNL     1       7.759  -1.018   3.880  1.00  0.00           P  
HETATM   30  O4  UNL     1       7.763   0.469   3.788  1.00  0.00           O  
HETATM   31  O5  UNL     1       9.373  -1.568   3.934  1.00  0.00           O  
HETATM   32  O6  UNL     1       7.030  -1.443   5.370  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.698  -1.035   5.362  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.028  -1.422   6.643  1.00  0.00           C  
HETATM   35  N1  UNL     1       5.052  -2.867   6.851  1.00  0.00           N  
HETATM   36  C28 UNL     1       4.194  -3.513   5.852  1.00  0.00           C  
HETATM   37  C29 UNL     1       4.432  -3.126   8.137  1.00  0.00           C  
HETATM   38  O7  UNL     1       6.758  -1.662  -0.940  1.00  0.00           O  
HETATM   39  C30 UNL     1       5.863  -1.081  -1.836  1.00  0.00           C  
HETATM   40  O8  UNL     1       4.691  -0.938  -1.388  1.00  0.00           O  
HETATM   41  C31 UNL     1       6.195  -0.652  -3.185  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.042  -0.066  -3.916  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.431   1.150  -3.297  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.334   1.669  -4.208  1.00  0.00           C  
HETATM   45  C35 UNL     1       2.267   0.644  -4.457  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.172   1.214  -5.362  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.474   2.379  -4.711  1.00  0.00           C  
HETATM   48  C38 UNL     1      -0.579   2.912  -5.671  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.326   4.065  -5.044  1.00  0.00           C  
HETATM   50  C40 UNL     1      -2.337   4.670  -5.956  1.00  0.00           C  
HETATM   51  C41 UNL     1      -3.417   3.687  -6.438  1.00  0.00           C  
HETATM   52  C42 UNL     1      -4.336   4.421  -7.303  1.00  0.00           C  
HETATM   53  C43 UNL     1      -5.610   4.535  -7.055  1.00  0.00           C  
HETATM   54  C44 UNL     1      -6.262   3.938  -5.885  1.00  0.00           C  
HETATM   55  C45 UNL     1      -7.381   2.990  -6.283  1.00  0.00           C  
HETATM   56  C46 UNL     1      -6.971   1.848  -7.125  1.00  0.00           C  
HETATM   57  C47 UNL     1      -5.989   0.893  -6.563  1.00  0.00           C  
HETATM   58  C48 UNL     1      -6.421   0.203  -5.292  1.00  0.00           C  
HETATM   59  C49 UNL     1      -5.355  -0.740  -4.808  1.00  0.00           C  
HETATM   60  C50 UNL     1      -4.043  -0.049  -4.520  1.00  0.00           C  
HETATM   61  C51 UNL     1      -3.099  -1.161  -4.043  1.00  0.00           C  
HETATM   62  H1  UNL     1       1.203   1.798   9.020  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.331   0.331   9.599  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.536   0.175   8.288  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.926   2.010   8.093  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.075   1.395   6.695  1.00  0.00           H  
HETATM   67  H6  UNL     1      -1.768  -0.227   8.542  1.00  0.00           H  
HETATM   68  H7  UNL     1      -0.725  -0.956   7.238  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.773   0.470   5.636  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.957  -0.691   6.297  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.522   1.316   8.004  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.444   2.275   6.873  1.00  0.00           H  
HETATM   73  H12 UNL     1      -5.069   0.871   6.178  1.00  0.00           H  
HETATM   74  H13 UNL     1      -4.964   2.560   6.648  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.349   2.794   4.560  1.00  0.00           H  
HETATM   76  H15 UNL     1      -5.169   2.619   4.383  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.236   0.255   4.024  1.00  0.00           H  
HETATM   78  H17 UNL     1      -4.936   0.387   3.681  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.773   2.124   2.005  1.00  0.00           H  
HETATM   80  H19 UNL     1      -3.101   2.054   0.506  1.00  0.00           H  
HETATM   81  H20 UNL     1      -0.747   1.656   1.424  1.00  0.00           H  
HETATM   82  H21 UNL     1      -1.406   0.346   0.495  1.00  0.00           H  
HETATM   83  H22 UNL     1      -1.050   0.173   3.539  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.109  -0.523   2.263  1.00  0.00           H  
HETATM   85  H24 UNL     1      -1.745  -2.105   3.229  1.00  0.00           H  
HETATM   86  H25 UNL     1      -3.034  -1.262   2.312  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.764  -1.503   0.211  1.00  0.00           H  
HETATM   88  H27 UNL     1      -0.506  -2.369   1.130  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.288  -4.115   1.751  1.00  0.00           H  
HETATM   90  H29 UNL     1      -3.498  -3.093   0.919  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.204  -3.446  -1.253  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.736  -5.002  -0.458  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.515  -5.278   0.582  1.00  0.00           H  
HETATM   94  H33 UNL     1       0.021  -3.731  -0.130  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.212  -4.450  -2.366  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.864  -6.058  -1.878  1.00  0.00           H  
HETATM   97  H36 UNL     1       1.536  -6.121  -2.438  1.00  0.00           H  
HETATM   98  H37 UNL     1       1.160  -6.667  -0.746  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.066  -3.869  -1.506  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.819  -4.477   0.172  1.00  0.00           H  
HETATM  101  H40 UNL     1       3.479  -6.238  -0.206  1.00  0.00           H  
HETATM  102  H41 UNL     1       3.930  -5.411  -1.801  1.00  0.00           H  
HETATM  103  H42 UNL     1       6.299  -3.620   1.795  1.00  0.00           H  
HETATM  104  H43 UNL     1       7.647  -3.796   0.672  1.00  0.00           H  
HETATM  105  H44 UNL     1       5.352  -1.770   0.580  1.00  0.00           H  
HETATM  106  H45 UNL     1       7.061  -0.184   1.241  1.00  0.00           H  
HETATM  107  H46 UNL     1       8.337  -1.446   1.072  1.00  0.00           H  
HETATM  108  H47 UNL     1       9.326  -2.546   3.755  1.00  0.00           H  
HETATM  109  H48 UNL     1       5.203  -1.392   4.454  1.00  0.00           H  
HETATM  110  H49 UNL     1       5.710   0.083   5.298  1.00  0.00           H  
HETATM  111  H50 UNL     1       5.552  -0.930   7.470  1.00  0.00           H  
HETATM  112  H51 UNL     1       3.957  -1.148   6.552  1.00  0.00           H  
HETATM  113  H52 UNL     1       3.864  -2.748   5.139  1.00  0.00           H  
HETATM  114  H53 UNL     1       3.262  -3.931   6.313  1.00  0.00           H  
HETATM  115  H54 UNL     1       4.706  -4.371   5.357  1.00  0.00           H  
HETATM  116  H55 UNL     1       3.336  -2.876   8.040  1.00  0.00           H  
HETATM  117  H56 UNL     1       4.861  -2.479   8.929  1.00  0.00           H  
HETATM  118  H57 UNL     1       4.488  -4.214   8.392  1.00  0.00           H  
HETATM  119  H58 UNL     1       6.577  -1.526  -3.795  1.00  0.00           H  
HETATM  120  H59 UNL     1       7.088   0.044  -3.180  1.00  0.00           H  
HETATM  121  H60 UNL     1       5.315   0.181  -4.964  1.00  0.00           H  
HETATM  122  H61 UNL     1       4.245  -0.847  -3.982  1.00  0.00           H  
HETATM  123  H62 UNL     1       4.034   0.954  -2.282  1.00  0.00           H  
HETATM  124  H63 UNL     1       5.209   1.970  -3.213  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.854   1.830  -5.204  1.00  0.00           H  
HETATM  126  H65 UNL     1       2.957   2.622  -3.817  1.00  0.00           H  
HETATM  127  H66 UNL     1       1.850   0.223  -3.526  1.00  0.00           H  
HETATM  128  H67 UNL     1       2.691  -0.213  -5.034  1.00  0.00           H  
HETATM  129  H68 UNL     1       0.490   0.429  -5.730  1.00  0.00           H  
HETATM  130  H69 UNL     1       1.738   1.588  -6.269  1.00  0.00           H  
HETATM  131  H70 UNL     1       0.007   2.091  -3.750  1.00  0.00           H  
HETATM  132  H71 UNL     1       1.180   3.217  -4.538  1.00  0.00           H  
HETATM  133  H72 UNL     1      -0.102   3.276  -6.588  1.00  0.00           H  
HETATM  134  H73 UNL     1      -1.305   2.082  -5.821  1.00  0.00           H  
HETATM  135  H74 UNL     1      -1.760   3.776  -4.054  1.00  0.00           H  
HETATM  136  H75 UNL     1      -0.587   4.880  -4.803  1.00  0.00           H  
HETATM  137  H76 UNL     1      -1.822   5.084  -6.850  1.00  0.00           H  
HETATM  138  H77 UNL     1      -2.862   5.509  -5.421  1.00  0.00           H  
HETATM  139  H78 UNL     1      -3.794   3.200  -5.562  1.00  0.00           H  
HETATM  140  H79 UNL     1      -2.908   2.921  -7.094  1.00  0.00           H  
HETATM  141  H80 UNL     1      -3.910   4.899  -8.219  1.00  0.00           H  
HETATM  142  H81 UNL     1      -6.242   5.119  -7.768  1.00  0.00           H  
HETATM  143  H82 UNL     1      -5.633   3.543  -5.101  1.00  0.00           H  
HETATM  144  H83 UNL     1      -6.817   4.801  -5.385  1.00  0.00           H  
HETATM  145  H84 UNL     1      -7.967   2.658  -5.380  1.00  0.00           H  
HETATM  146  H85 UNL     1      -8.113   3.606  -6.879  1.00  0.00           H  
HETATM  147  H86 UNL     1      -7.909   1.303  -7.412  1.00  0.00           H  
HETATM  148  H87 UNL     1      -6.579   2.228  -8.096  1.00  0.00           H  
HETATM  149  H88 UNL     1      -4.990   1.318  -6.533  1.00  0.00           H  
HETATM  150  H89 UNL     1      -5.910   0.050  -7.324  1.00  0.00           H  
HETATM  151  H90 UNL     1      -6.712   0.852  -4.476  1.00  0.00           H  
HETATM  152  H91 UNL     1      -7.298  -0.445  -5.554  1.00  0.00           H  
HETATM  153  H92 UNL     1      -5.704  -1.182  -3.852  1.00  0.00           H  
HETATM  154  H93 UNL     1      -5.231  -1.521  -5.567  1.00  0.00           H  
HETATM  155  H94 UNL     1      -4.108   0.705  -3.729  1.00  0.00           H  
HETATM  156  H95 UNL     1      -3.562   0.404  -5.394  1.00  0.00           H  
HETATM  157  H96 UNL     1      -2.711  -1.728  -4.885  1.00  0.00           H  
HETATM  158  H97 UNL     1      -2.326  -0.714  -3.395  1.00  0.00           H  
HETATM  159  H98 UNL     1      -3.664  -1.866  -3.376  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   95   96
CONECT   19   20   97   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  103  104
CONECT   26   27   38  105
CONECT   27   28  106  107
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  108
CONECT   32   33
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36   37
CONECT   36  113  114  115
CONECT   37  116  117  118
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53   53  141
CONECT   53   54  142
CONECT   54   55  143  144
CONECT   55   56  145  146
CONECT   56   57  147  148
CONECT   57   58  149  150
CONECT   58   59  151  152
CONECT   59   60  153  154
CONECT   60   61  155  156
CONECT   61  157  158  159
END
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SMILES for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0114458 (PE-NMe2(22:1(13Z)/22:1(13Z)))

InChI=1S/C51H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,49H,5-18,23-48H2,1-4H3,(H,55,56)/b21-19-,22-20-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Erucoyl-2-erucoyl-sn-glycero-3-phospho-N,N-dimethylethanolamineHMDB
PE-nme2(22:1/22:1)HMDB
PE-nme2(22:1n9/22:1n9)HMDB
PE-nme2(22:1W9/22:1W9)HMDB
PE-nme2(44:2)HMDB
DMPE(22:1(13Z)/22:1(13Z))HMDB
DMPE(22:1/22:1)HMDB
DMPE(22:1n9/22:1n9)HMDB
DMPE(22:1W9/22:1W9)HMDB
DMPE(44:2)HMDB
DimethylphosphatidylethanolamineHMDB
N-DimethylphosphatidylethanolamineHMDB
Phosphatidyl-N-dimethylethanolamineHMDB
Phosphatidyl-N,N-dimethylethanolamineHMDB
{2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(dimethylamino)ethoxy]phosphinateHMDB
PE-NMe2(22:1(13Z)/22:1(13Z))SMPDB
Chemical FormulaC51H98NO8P
Average Molecular Weight884.318
Monoisotopic Molecular Weight883.703006118
IUPAC Name{2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name2,3-bis[(13Z)-docos-13-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C51H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,49H,5-18,23-48H2,1-4H3,(H,55,56)/b21-19-,22-20-
InChI KeyMSQLAVYSKIAZSS-WRBBJXAJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentDimethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Dimethylphosphatidylethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
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
logP9.9ALOGPS
logP15.41ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.6 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity258.52 m³·mol⁻¹ChemAxon
Polarizability112.45 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]+317.86131661259
DarkChem[M-H]-303.28331661259
DeepCCS[M+H]+318.97730932474
DeepCCS[M-H]-316.81130932474
DeepCCS[M-2H]-350.0530932474
DeepCCS[M+Na]+324.88930932474
AllCCS[M+H]+308.732859911
AllCCS[M+H-H2O]+308.732859911
AllCCS[M+NH4]+308.632859911
AllCCS[M+Na]+308.632859911
AllCCS[M-H]-299.932859911
AllCCS[M+Na-2H]-306.632859911
AllCCS[M+HCOO]-314.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.98 minutes32390414
Predicted by Siyang on May 30, 202235.3991 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5702.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid401.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1218.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1875.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1413.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)703.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3988.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1234.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3265.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1425.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid822.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate453.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA521.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(22:1(13Z)/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC5071.1Standard polar33892256
PE-NMe2(22:1(13Z)/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC5604.6Standard non polar33892256
PE-NMe2(22:1(13Z)/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC6002.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 10V, Positive-QTOFsplash10-001i-3300000490-61ad2b1b62eb187e7bd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 20V, Positive-QTOFsplash10-00di-9200001630-3fa2044a19602f7531802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 40V, Positive-QTOFsplash10-00di-4901000000-e7baa6539d4d62c760482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 10V, Negative-QTOFsplash10-001i-0300000090-62ee39ddaaf7473c3d152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 20V, Negative-QTOFsplash10-00nk-6629080150-8aa5eb16a18d464b2f452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:1(13Z)/22:1(13Z)) 40V, Negative-QTOFsplash10-00p0-9815210000-a2f97e5f697b06b305cb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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 IDFDB095727
KNApSAcK IDNot Available
Chemspider ID74851245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821565
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available