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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059630

Secondary Accession Numbers

HMDB59630

Metabolite Identification

Common Name

N-palmitoyl-phosphoethanolamine

Description

N-palmitoyl-phosphoethanolamine belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. N-palmitoyl-phosphoethanolamine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059630
     RDKit          3D
N-palmitoyl-phosphoethanolamine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -7.9303    0.9303    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -0.1001   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -1.2979   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.2388    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.6686    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.7591    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3142   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    0.8259   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5391   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.2645   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -0.7506   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.5455    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.9525    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.0484    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.4167    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -0.5491    2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7820    3.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.1366    1.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -1.0093    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.0951   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    0.2290    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    0.4949   -0.9713 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4605   -0.7833   -1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.4732   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852    1.3170   -0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9597    0.7234    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799    1.9005   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    1.0796    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.3702   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -0.4934   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -1.9969    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -1.9331   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.3246    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7500    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.8437    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.3294   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    1.3206    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    0.9492   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    2.4500   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.3103    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.5529   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.0335   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -1.2383   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.4450   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.3671   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.3546    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5179    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.7025   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.4104   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    0.3976    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.9221    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1076   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.1652    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.0231    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.6382    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.3947    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.7637    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -1.8893    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.5166   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    0.0196    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.0887    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110    2.3881   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.6025    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
M  END


  Mrv0541 10301209512D          

 25 24  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 P   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  4  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059630

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)=NC(O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-18(21)16-25(22,23)24/h18,21H,2-16H2,1H3,(H,19,20)(H2,22,23,24)

> <INCHI_KEY>
REFUVLFHSVMCAO-UHFFFAOYSA-N

> <FORMULA>
C18H38NO5P

> <MOLECULAR_WEIGHT>
379.4718

> <EXACT_MASS>
379.248759843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.323274767192544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-2-phosphonoethyl)hexadecanimidic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.292254015090132

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5291764396630825

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7548610120371215

> <JCHEM_PKA_STRONGEST_BASIC>
0.3314834184361687

> <JCHEM_POLAR_SURFACE_AREA>
110.35000000000002

> <JCHEM_REFRACTIVITY>
100.68689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-2-phosphonoethyl)hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059630
     RDKit          3D
N-palmitoyl-phosphoethanolamine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -7.9303    0.9303    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -0.1001   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -1.2979   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.2388    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.6686    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.7591    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3142   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    0.8259   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5391   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.2645   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -0.7506   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.5455    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.9525    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.0484    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.4167    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -0.5491    2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7820    3.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.1366    1.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -1.0093    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.0951   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    0.2290    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    0.4949   -0.9713 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4605   -0.7833   -1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.4732   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852    1.3170   -0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9597    0.7234    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799    1.9005   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    1.0796    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.3702   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -0.4934   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -1.9969    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -1.9331   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.3246    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7500    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.8437    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.3294   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    1.3206    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    0.9492   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    2.4500   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.3103    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.5529   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.0335   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -1.2383   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.4450   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.3671   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.3546    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5179    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.7025   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.4104   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    0.3976    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.9221    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1076   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.1652    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.0231    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.6382    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.3947    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.7637    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -1.8893    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.5166   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    0.0196    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.0887    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110    2.3881   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.6025    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
M  END

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      32.532   8.002   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      31.198  10.312   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      33.865  10.312   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.866   9.542   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.303   7.438   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.763  10.106   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      36.533   8.772   0.000  0.00  0.00           P+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16   18   25                                                       
CONECT   17   15   19   20                                                  
CONECT   18   16   19   21                                                  
CONECT   19   17   18                                                       
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   25                                                            
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   16   22   23   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0059630
HETATM    1  C1  UNL     1      -7.930   0.930   0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.402  -0.100  -0.824  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.804  -1.298  -0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.698  -1.239   0.723  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.371  -0.669   0.362  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.335   0.759   0.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.991   1.314  -0.278  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.309   0.826  -1.468  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.910  -0.539  -1.719  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.066  -1.265  -0.765  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.281  -0.751  -0.487  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.367   0.545   0.195  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.815   0.953   0.396  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.541  -0.048   1.238  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.988   0.417   1.456  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.734  -0.549   2.284  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.230  -0.782   3.574  1.00  0.00           O  
HETATM   18  N1  UNL     1       5.775  -1.137   1.850  1.00  0.00           N  
HETATM   19  C17 UNL     1       6.405  -1.009   0.579  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.570  -1.095  -0.513  1.00  0.00           O  
HETATM   21  C18 UNL     1       7.278   0.229   0.587  1.00  0.00           C  
HETATM   22  P1  UNL     1       8.126   0.495  -0.971  1.00  0.00           P  
HETATM   23  O3  UNL     1       8.460  -0.783  -1.658  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.243   1.473  -2.026  1.00  0.00           O  
HETATM   25  O5  UNL     1       9.585   1.317  -0.635  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.960   0.723   0.492  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.980   1.901  -0.399  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.222   1.080   0.988  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.916   0.370  -1.660  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.399  -0.493  -1.316  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.644  -1.997   0.155  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.433  -1.933  -1.108  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.482  -2.325   1.043  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.972  -0.750   1.710  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.697  -0.844   1.284  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.935  -1.329  -0.419  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.840   1.321   0.865  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.013   0.949  -0.856  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.152   2.450  -0.412  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.339   1.310   0.650  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.513   1.553  -1.840  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.068   1.034  -2.389  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.693  -1.238  -2.143  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.265  -0.445  -2.731  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.009  -2.367  -1.078  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.598  -1.355   0.255  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.795  -1.518   0.182  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.856  -0.702  -1.459  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.118   1.410  -0.252  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.039   0.398   1.247  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.837   1.922   0.942  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.262   1.108  -0.595  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.029  -0.165   2.206  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.554  -1.023   0.703  1.00  0.00           H  
HETATM   55  H30 UNL     1       4.418   0.638   0.487  1.00  0.00           H  
HETATM   56  H31 UNL     1       3.946   1.395   2.016  1.00  0.00           H  
HETATM   57  H32 UNL     1       4.055  -1.764   3.808  1.00  0.00           H  
HETATM   58  H33 UNL     1       7.115  -1.889   0.485  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.808  -0.517  -1.263  1.00  0.00           H  
HETATM   60  H35 UNL     1       8.074   0.020   1.356  1.00  0.00           H  
HETATM   61  H36 UNL     1       6.714   1.089   0.944  1.00  0.00           H  
HETATM   62  H37 UNL     1       7.611   2.388  -2.090  1.00  0.00           H  
HETATM   63  H38 UNL     1       9.636   1.602   0.306  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   18   18
CONECT   17   57
CONECT   18   19
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60   61
CONECT   22   23   23   24   25
CONECT   24   62
CONECT   25   63
END

HMDB0059630
     RDKit          3D
N-palmitoyl-phosphoethanolamine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -7.9303    0.9303    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -0.1001   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -1.2979   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.2388    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.6686    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.7591    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3142   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    0.8259   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5391   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.2645   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -0.7506   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.5455    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.9525    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.0484    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.4167    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -0.5491    2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7820    3.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.1366    1.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -1.0093    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.0951   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    0.2290    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    0.4949   -0.9713 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4605   -0.7833   -1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.4732   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852    1.3170   -0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9597    0.7234    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799    1.9005   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219    1.0796    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.3702   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -0.4934   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -1.9969    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333   -1.9331   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.3246    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7500    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.8437    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.3294   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    1.3206    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    0.9492   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    2.4500   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.3103    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.5529   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.0335   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -1.2383   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.4450   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.3671   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.3546    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5179    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.7025   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.4104   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    0.3976    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.9221    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1076   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.1652    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.0231    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.6382    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.3947    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.7637    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -1.8893    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.5166   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    0.0196    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.0887    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110    2.3881   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.6025    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
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  5 36  1  0
  6 37  1  0
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  7 39  1  0
  7 40  1  0
  8 41  1  0
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  9 43  1  0
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 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Hydroxy-2-phosphonoethyl)hexadecanimidate	Generator

Chemical Formula

C₁₈H₃₈NO₅P

Average Molecular Weight

379.4718

Monoisotopic Molecular Weight

379.248759843

IUPAC Name

N-(1-hydroxy-2-phosphonoethyl)hexadecanimidic acid

Traditional Name

N-(1-hydroxy-2-phosphonoethyl)hexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)=NC(O)CP(O)(O)=O

InChI Identifier

InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-18(21)16-25(22,23)24/h18,21H,2-16H2,1H3,(H,19,20)(H2,22,23,24)

InChI Key

REFUVLFHSVMCAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059630)

Source

Exogenous

Exogenous (HMDB: HMDB0059630)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	100.69 m³·mol⁻¹	ChemAxon
Polarizability	44.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.03	31661259
DarkChem	[M-H]-	192.889	31661259
DeepCCS	[M+H]+	190.606	30932474
DeepCCS	[M-H]-	188.056	30932474
DeepCCS	[M-2H]-	221.368	30932474
DeepCCS	[M+Na]+	197.994	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7305 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2541.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	613.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	537.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	186.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1399.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	546.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1454.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	174.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	28.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-palmitoyl-phosphoethanolamine	CCCCCCCCCCCCCCCC(O)=NC(O)CP(O)(O)=O	3725.8	Standard polar	33892256
N-palmitoyl-phosphoethanolamine	CCCCCCCCCCCCCCCC(O)=NC(O)CP(O)(O)=O	2489.4	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine	CCCCCCCCCCCCCCCC(O)=NC(O)CP(O)(O)=O	3077.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-palmitoyl-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O)O)O[Si](C)(C)C	3026.2	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O)O)O[Si](C)(C)C	3097.0	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,1TMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(O)CP(=O)(O)O[Si](C)(C)C	3060.4	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O)O[Si](C)(C)C)O[Si](C)(C)C	3037.0	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3055.4	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3047.9	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TMS,isomer #4	CCCCCCCCCCCCCCCC(O)=NC(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3042.2	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3024.6	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2798.3	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3040.1	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2789.6	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3016.3	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2916.2	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3009.2	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2766.6	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3277.3	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3360.8	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C	3288.6	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3527.8	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3490.8	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3520.8	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(O)=NC(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3497.8	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3714.9	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3245.2	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3701.1	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=NC(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3207.2	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3733.6	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)=NC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3367.2	Standard non polar	33892256
N-palmitoyl-phosphoethanolamine,4TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3889.5	Semi standard non polar	33892256
N-palmitoyl-phosphoethanolamine,4TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=NC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3306.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-palmitoyl-phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4942000000-0ca3e2b5c066f5f48edc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-palmitoyl-phosphoethanolamine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-9804660000-25ae24005abc664b080e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-palmitoyl-phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 10V, Positive-QTOF	splash10-007o-2924000000-73ac4e650662c801e44e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 20V, Positive-QTOF	splash10-0006-6931000000-853b3ac71e5d3b4b58f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 40V, Positive-QTOF	splash10-00dl-5910000000-8db026aa014256e86ae2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 10V, Negative-QTOF	splash10-004i-1019000000-15d98aec56a21f7900ba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 20V, Negative-QTOF	splash10-03fr-9547000000-f1edc6bb3acf826f1d86	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 40V, Negative-QTOF	splash10-0006-9130000000-a54a75efbc55ef8558d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 10V, Negative-QTOF	splash10-004i-0009000000-9eb207007490cb73df89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 20V, Negative-QTOF	splash10-004l-9002000000-b226e07de6cfdeef5ecf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 40V, Negative-QTOF	splash10-004i-9000000000-e63e775455b4bb3a92f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 10V, Positive-QTOF	splash10-001i-0129000000-017016307d39137116b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 20V, Positive-QTOF	splash10-001i-3349000000-956f26cbc0d069756fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-palmitoyl-phosphoethanolamine 40V, Positive-QTOF	splash10-0a4l-9300000000-54f7556e72b309ee5988	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769777

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. HRAS-like suppressor 2

General function:: Not Available
Specific function:: Exhibits PLA1/2 activity, catalyzing the calcium-independent hydrolysis of acyl groups in various phosphotidylcholines (PC) and phosphatidylethanolamine (PE). For most substrates, PLA1 activity is much higher than PLA2 activity. Catalyzes N-acylation of PE using both sn-1 and sn-2 palmitoyl groups of PC as acyl donor. Also catalyzes O-acylation converting lyso-PC into PC.
Gene Name:: HRASLS2
Uniprot ID:: Q9NWW9
Molecular weight:: 17393.695

Reactions

Phosphatidylcholine + O-Phosphoethanolamine → 1-acylglycerophosphocholine + N-palmitoyl-phosphoethanolamine	details

Showing metabocard for N-palmitoyl-phosphoethanolamine (HMDB0059630)

MOL for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

3D MOL for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

3D SDF for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

3D-SDF for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

PDB for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

3D PDB for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

SMILES for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

INCHI for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

Structure for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

3D Structure for HMDB0059630 (N-palmitoyl-phosphoethanolamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions