Hmdb loader

Showing metabocard for PE-NMe2(16:0/16:0) (HMDB0010566)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-24 10:45:43 UTC
Update Date2022-11-30 19:03:54 UTC
HMDB IDHMDB0010566
Secondary Accession Numbers
  • HMDB10566
Metabolite Identification
Common NamePE-NMe2(16:0/16:0)
DescriptionPE-NMe2(16:0/16:0) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and 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(16:0/16:0), in particular, consists of two hexadecanoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.
Structure
Data?1582752845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010566 (PE-NMe2(16:0/16:0))


  Mrv1652303302020072D          

 50 49  0  0  1  0            999 V2000
   17.6416   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804   -6.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7192   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6027   -6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7580   -6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9303   -7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5172   -7.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3849   -6.3584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301   -7.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400   -5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9321   -6.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4855   -6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2678   -5.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1843   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0422   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4711   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1856   -6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4988   -7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9291   -8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0725   -7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7869   -8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014   -7.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2159   -9.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4743   -7.2843    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
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
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 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
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 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
 14 50  1  0  0  0  0
M  END
Download

3D MOL for HMDB0010566 (PE-NMe2(16:0/16:0))

HMDB0010566
     RDKit          3D
PE-NMe2(16:0/16:0)
127126  0  0  0  0  0  0  0  0999 V2000
   -3.3386    1.6183   -7.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.5816   -6.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.3104   -6.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.4801   -6.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -0.5343   -6.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.1277   -6.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    0.7186   -5.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.1526   -5.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.8030   -4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    4.3077   -4.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    4.8607   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    6.3418   -2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    6.8114   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3072    6.5548    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    5.8956    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5185    5.4707    2.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    4.8135    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    3.5484    3.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9370    2.9282    4.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    1.7912    3.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    1.1617    4.7386 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -4.9448    0.0539    4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    0.2826    3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405   -0.8666    3.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.5621    2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2429   -4.9067    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4238    0.7387   -5.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    2.3503   -5.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    2.6316   -6.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1661    4.2607   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2378    5.5573    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.8419    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010566 (PE-NMe2(16:0/16:0))


  Mrv1652303302020072D          

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M  END
> <DATABASE_ID>
HMDB0010566

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1

> <INCHI_KEY>
SKWDCOTXHWCSGS-DIPNUNPCSA-N

> <FORMULA>
C39H78NO8P

> <MOLECULAR_WEIGHT>
720.0123

> <EXACT_MASS>
719.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.84410817057781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.59

> <JCHEM_LOGP>
10.798001896182166

> <ALOGPS_LOGS>
-7.01

> <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>
201.0732

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010566 (PE-NMe2(16:0/16:0))

HMDB0010566
     RDKit          3D
PE-NMe2(16:0/16:0)
127126  0  0  0  0  0  0  0  0999 V2000
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    0.1441   -1.2368   -7.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.0813   -6.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.3336   -7.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.2735   -4.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.7387   -5.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    2.3503   -5.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    2.6316   -6.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    2.6859   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    2.3523   -3.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    4.7577   -5.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    4.4773   -4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    4.6493   -3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    4.2607   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    6.6873   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    6.8224   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    7.9157   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    6.5137   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    6.7594   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    5.1713   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    7.6387    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    6.1645    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    4.6336    4.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    5.5573    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.8419    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    3.7363    4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    2.6455    5.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.8604    5.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.1806    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.8081    3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243    1.1848    3.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836    0.4486    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028   -1.4653    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888   -0.4533    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8522    0.3566    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -1.7193    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.6764    3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089   -2.6549    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    2.1439    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    1.2535   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.3805    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.5307    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.3710   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.2731    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.0741    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.6319    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -3.8558    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -2.7887    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -3.4456   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -2.4218   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -4.4849   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -5.4253   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -3.6681    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -4.5635    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -6.6275    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -5.8852   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -6.9702    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -6.0499    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -3.9075    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -4.9380    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -6.0369    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -4.2966    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -5.4282    4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -6.0164    4.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -4.2343    5.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -3.1566    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.4412    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -2.8614    5.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -3.9947    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 49127  1  0
M  END
Download

PDB for HMDB0010566 (PE-NMe2(16:0/16:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      32.931 -11.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.137 -12.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.343 -11.652   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.725 -12.688   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.548 -12.688   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.737 -14.760   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.699 -14.839   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.185 -11.869   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      37.016 -13.318   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.646 -11.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.355 -10.420   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.073 -11.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.534 -11.068   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      41.973 -11.923   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      43.433 -11.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.209 -12.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.543 -11.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.877 -12.688   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.210 -11.918   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.544 -12.688   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.878 -11.918   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.211 -12.688   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.545 -11.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.879 -12.688   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.213 -11.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.546 -12.688   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.880 -11.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.214 -12.688   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.547 -11.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.881 -12.688   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.215 -11.918   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.215 -10.378   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.398 -14.760   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.731 -15.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.065 -14.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.399 -15.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.733 -14.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.066 -15.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.400 -14.760   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.734 -15.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.067 -14.760   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.401 -15.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.735 -14.760   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.068 -15.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.402 -14.760   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.736 -15.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.069 -14.760   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.403 -15.530   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.403 -17.070   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      41.952 -13.597   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   31                                                       
CONECT    6    2   48                                                       
CONECT    7    2                                                            
CONECT    8    9   10    4   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14                                                            
CONECT   16   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   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48                                                            
CONECT   50   14                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END
Download

3D PDB for HMDB0010566 (PE-NMe2(16:0/16:0))

COMPND    HMDB0010566
HETATM    1  C1  UNL     1      -3.339   1.618  -7.831  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.254   0.582  -6.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.063  -0.310  -6.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.740   0.480  -6.707  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.339  -0.534  -6.757  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.757  -0.128  -6.763  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.286   0.719  -5.688  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.868   2.153  -5.697  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.455   2.803  -4.434  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.152   4.308  -4.410  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.650   4.861  -3.072  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.487   6.342  -2.957  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.921   6.811  -1.575  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.974   6.244  -0.585  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.307   6.555   0.865  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.248   5.896   1.696  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.107   5.733   1.196  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.519   5.471   2.969  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.590   4.813   3.829  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.046   3.548   3.205  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.937   2.928   4.175  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.561   1.791   3.659  1.00  0.00           O  
HETATM   23  P1  UNL     1      -2.690   1.162   4.739  1.00  0.00           P  
HETATM   24  O4  UNL     1      -2.748   2.107   5.943  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.347  -0.387   5.257  1.00  0.00           O  
HETATM   26  O6  UNL     1      -4.197   1.212   3.969  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.945   0.054   4.147  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.267   0.283   3.405  1.00  0.00           C  
HETATM   29  N1  UNL     1      -7.140  -0.867   3.519  1.00  0.00           N  
HETATM   30  C22 UNL     1      -8.352  -0.562   2.782  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.546  -2.035   2.902  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.116   2.701   2.848  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.217   2.294   1.519  1.00  0.00           C  
HETATM   34  O8  UNL     1       0.258   2.727   0.757  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.240   1.479   0.918  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.614   0.169   1.523  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.729  -0.471   0.680  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.222  -1.765   1.105  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.320  -2.945   1.164  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.644  -3.260  -0.138  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.794  -4.482  -0.145  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.688  -4.520   0.878  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.107  -5.813   0.728  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.194  -5.996   1.707  1.00  0.00           C  
HETATM   45  C35 UNL     1      -2.243  -4.907   1.680  1.00  0.00           C  
HETATM   46  C36 UNL     1      -3.305  -5.135   2.692  1.00  0.00           C  
HETATM   47  C37 UNL     1      -2.919  -5.177   4.115  1.00  0.00           C  
HETATM   48  C38 UNL     1      -2.378  -3.946   4.736  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.146  -3.346   4.188  1.00  0.00           C  
HETATM   50  H1  UNL     1      -2.613   1.394  -8.635  1.00  0.00           H  
HETATM   51  H2  UNL     1      -3.242   2.657  -7.430  1.00  0.00           H  
HETATM   52  H3  UNL     1      -4.355   1.588  -8.307  1.00  0.00           H  
HETATM   53  H4  UNL     1      -4.188  -0.045  -6.764  1.00  0.00           H  
HETATM   54  H5  UNL     1      -3.289   1.098  -5.757  1.00  0.00           H  
HETATM   55  H6  UNL     1      -2.109  -1.057  -6.006  1.00  0.00           H  
HETATM   56  H7  UNL     1      -2.026  -0.859  -7.781  1.00  0.00           H  
HETATM   57  H8  UNL     1      -0.737   0.930  -5.675  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.652   1.230  -7.470  1.00  0.00           H  
HETATM   59  H10 UNL     1       0.195  -1.248  -5.872  1.00  0.00           H  
HETATM   60  H11 UNL     1       0.144  -1.237  -7.644  1.00  0.00           H  
HETATM   61  H12 UNL     1       2.398  -1.081  -6.804  1.00  0.00           H  
HETATM   62  H13 UNL     1       2.024   0.334  -7.787  1.00  0.00           H  
HETATM   63  H14 UNL     1       2.090   0.274  -4.662  1.00  0.00           H  
HETATM   64  H15 UNL     1       3.424   0.739  -5.725  1.00  0.00           H  
HETATM   65  H16 UNL     1       0.813   2.350  -5.728  1.00  0.00           H  
HETATM   66  H17 UNL     1       2.357   2.632  -6.605  1.00  0.00           H  
HETATM   67  H18 UNL     1       3.545   2.686  -4.392  1.00  0.00           H  
HETATM   68  H19 UNL     1       1.996   2.352  -3.542  1.00  0.00           H  
HETATM   69  H20 UNL     1       2.758   4.758  -5.217  1.00  0.00           H  
HETATM   70  H21 UNL     1       1.072   4.477  -4.557  1.00  0.00           H  
HETATM   71  H22 UNL     1       3.744   4.649  -3.003  1.00  0.00           H  
HETATM   72  H23 UNL     1       2.166   4.261  -2.281  1.00  0.00           H  
HETATM   73  H24 UNL     1       1.442   6.687  -3.078  1.00  0.00           H  
HETATM   74  H25 UNL     1       3.121   6.822  -3.730  1.00  0.00           H  
HETATM   75  H26 UNL     1       2.919   7.916  -1.604  1.00  0.00           H  
HETATM   76  H27 UNL     1       3.983   6.514  -1.371  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.989   6.759  -0.766  1.00  0.00           H  
HETATM   78  H29 UNL     1       1.815   5.171  -0.707  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.284   7.639   1.028  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.296   6.164   1.175  1.00  0.00           H  
HETATM   81  H32 UNL     1       1.059   4.634   4.813  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.238   5.557   3.997  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.568   3.842   2.317  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.670   3.736   4.420  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.420   2.646   5.092  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.174  -0.860   5.565  1.00  0.00           H  
HETATM   87  H38 UNL     1      -5.130  -0.181   5.202  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.462  -0.808   3.665  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.724   1.185   3.833  1.00  0.00           H  
HETATM   90  H41 UNL     1      -6.084   0.449   2.328  1.00  0.00           H  
HETATM   91  H42 UNL     1      -9.003  -1.465   2.849  1.00  0.00           H  
HETATM   92  H43 UNL     1      -8.089  -0.453   1.715  1.00  0.00           H  
HETATM   93  H44 UNL     1      -8.852   0.357   3.172  1.00  0.00           H  
HETATM   94  H45 UNL     1      -5.815  -1.719   2.130  1.00  0.00           H  
HETATM   95  H46 UNL     1      -6.023  -2.676   3.641  1.00  0.00           H  
HETATM   96  H47 UNL     1      -7.309  -2.655   2.417  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.153   2.144   0.791  1.00  0.00           H  
HETATM   98  H49 UNL     1       1.964   1.253  -0.146  1.00  0.00           H  
HETATM   99  H50 UNL     1       2.985   0.380   2.549  1.00  0.00           H  
HETATM  100  H51 UNL     1       1.771  -0.531   1.635  1.00  0.00           H  
HETATM  101  H52 UNL     1       3.482  -0.371  -0.406  1.00  0.00           H  
HETATM  102  H53 UNL     1       4.580   0.273   0.796  1.00  0.00           H  
HETATM  103  H54 UNL     1       5.108  -2.074   0.476  1.00  0.00           H  
HETATM  104  H55 UNL     1       4.701  -1.632   2.125  1.00  0.00           H  
HETATM  105  H56 UNL     1       3.871  -3.856   1.471  1.00  0.00           H  
HETATM  106  H57 UNL     1       2.526  -2.789   1.918  1.00  0.00           H  
HETATM  107  H58 UNL     1       3.448  -3.446  -0.913  1.00  0.00           H  
HETATM  108  H59 UNL     1       2.047  -2.422  -0.535  1.00  0.00           H  
HETATM  109  H60 UNL     1       1.270  -4.485  -1.148  1.00  0.00           H  
HETATM  110  H61 UNL     1       2.372  -5.425  -0.072  1.00  0.00           H  
HETATM  111  H62 UNL     1      -0.008  -3.668   0.837  1.00  0.00           H  
HETATM  112  H63 UNL     1       1.104  -4.563   1.906  1.00  0.00           H  
HETATM  113  H64 UNL     1       0.653  -6.627   0.800  1.00  0.00           H  
HETATM  114  H65 UNL     1      -0.501  -5.885  -0.325  1.00  0.00           H  
HETATM  115  H66 UNL     1      -1.702  -6.970   1.442  1.00  0.00           H  
HETATM  116  H67 UNL     1      -0.788  -6.050   2.731  1.00  0.00           H  
HETATM  117  H68 UNL     1      -1.807  -3.907   1.759  1.00  0.00           H  
HETATM  118  H69 UNL     1      -2.731  -4.938   0.663  1.00  0.00           H  
HETATM  119  H70 UNL     1      -3.907  -6.037   2.385  1.00  0.00           H  
HETATM  120  H71 UNL     1      -4.071  -4.297   2.593  1.00  0.00           H  
HETATM  121  H72 UNL     1      -3.863  -5.428   4.698  1.00  0.00           H  
HETATM  122  H73 UNL     1      -2.234  -6.016   4.382  1.00  0.00           H  
HETATM  123  H74 UNL     1      -2.138  -4.234   5.818  1.00  0.00           H  
HETATM  124  H75 UNL     1      -3.169  -3.157   4.884  1.00  0.00           H  
HETATM  125  H76 UNL     1      -1.422  -2.441   3.568  1.00  0.00           H  
HETATM  126  H77 UNL     1      -0.544  -2.861   5.032  1.00  0.00           H  
HETATM  127  H78 UNL     1      -0.442  -3.995   3.686  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   81   82
CONECT   20   21   32   83
CONECT   21   22   84   85
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   86
CONECT   26   27
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   31
CONECT   30   91   92   93
CONECT   31   94   95   96
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49  125  126  127
END
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SMILES for HMDB0010566 (PE-NMe2(16:0/16:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
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INCHI for HMDB0010566 (PE-NMe2(16:0/16:0))

InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DP(Me)2-peMeSH
alpha-Dimethyl dipalmitoylphosphatidylethanolamineMeSH
L-alpha-Dipalmitoyl(dimethyl)phosphatidylethanolamineMeSH
Chemical FormulaC39H78NO8P
Average Molecular Weight720.0123
Monoisotopic Molecular Weight719.546504989
IUPAC Name[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1
InChI KeySKWDCOTXHWCSGS-DIPNUNPCSA-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 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 Solubility7.0e-05 g/LALOGPS
logP8.59ALOGPS
logP10.8ChemAxon
logS-7ALOGPS
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 Count40ChemAxon
Refractivity201.07 m³·mol⁻¹ChemAxon
Polarizability88.84 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]+275.20631661259
DarkChem[M-H]-265.41531661259
DeepCCS[M+H]+262.81130932474
DeepCCS[M-H]-260.45330932474
DeepCCS[M-2H]-293.33830932474
DeepCCS[M+Na]+268.90430932474
AllCCS[M+H]+281.532859911
AllCCS[M+H-H2O]+281.332859911
AllCCS[M+NH4]+281.632859911
AllCCS[M+Na]+281.632859911
AllCCS[M-H]-272.032859911
AllCCS[M+Na-2H]-277.532859911
AllCCS[M+HCOO]-283.532859911

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, 2022.10.26 minutes32390414
Predicted by Siyang on May 30, 202223.1127 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.72 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid92.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4227.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid198.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid325.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid880.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1279.8 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 Acid1176.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)747.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2708.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid923.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2517.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid972.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid650.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate359.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA235.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC4163.0Standard polar33892256
PE-NMe2(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC4278.0Standard non polar33892256
PE-NMe2(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC4820.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE-NMe2(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4704.5Semi standard non polar33892256
PE-NMe2(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4229.0Standard non polar33892256
PE-NMe2(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC5552.4Standard polar33892256
PE-NMe2(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC5027.8Semi standard non polar33892256
PE-NMe2(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC4332.1Standard non polar33892256
PE-NMe2(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC5543.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 20V, positive-QTOFsplash10-00di-0200020900-212340765a3d0ad19d022020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 30V, positive-QTOFsplash10-0fk9-0700090100-f26610dd9f7142c98e8a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 40V, positive-QTOFsplash10-0uk9-1400090000-0983c50adb43d5b6863d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 51V, positive-QTOFsplash10-0uk9-3400090000-b72a5028c87b8d43a7fd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 61V, positive-QTOFsplash10-0fk9-9400030000-1d919c5bf3a9adb440ba2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 71V, positive-QTOFsplash10-05fr-9200000000-e279c57ecf9f4159477e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 82V, positive-QTOFsplash10-00di-9100000000-4956c6322c01ee8674d02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 92V, positive-QTOFsplash10-00di-9100000000-25e31633d0082d32cd8b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 103V, positive-QTOFsplash10-00di-9000000000-8e2ee823b2092d5e040a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 123V, positive-QTOFsplash10-00di-9000000000-c6285c5a2fef444321842020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-0udi-0000090000-1aa03684f14413ff700f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-03di-0002900000-532b65cc83664db9c78e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-000i-0090000000-835cd48f9cbda92eb9f72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 28V, positive-QTOFsplash10-0006-0000000900-9f2fd05449c061a57d1a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 37V, positive-QTOFsplash10-0006-3000000900-ed1683878fa490deaf0c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 47V, positive-QTOFsplash10-00di-9000000100-9741385092c10ce30a932020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 57V, positive-QTOFsplash10-00di-9000000000-91a71abe9394ac95942c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 66V, positive-QTOFsplash10-00di-9000000000-8864bfc29991871eea422020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) Orbitrap 76V, positive-QTOFsplash10-00di-9000000000-161b4e3b1c171eec655d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-0udi-0000119000-51972623c434583ab0382020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-014i-0049000000-7ef91383f8c46775c7ef2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe2(16:0/16:0) n/a 50V, positive-QTOFsplash10-0udi-0000049000-f99e406f61093448aca42020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(16:0/16:0) 10V, Negative-QTOFsplash10-014i-0100000900-0964288d707bd28057092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(16:0/16:0) 20V, Negative-QTOFsplash10-014i-6590520500-fd469dbd549dd4ecb29b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(16:0/16:0) 40V, Negative-QTOFsplash10-00or-9741100000-24f5e33f107d038aef072021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB027716
KNApSAcK IDNot Available
Chemspider ID7825971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547021
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 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. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..