Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-11-21 20:03:15 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240592

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palmitoylcholine

Description

Palmitoylcholine, also known as choline palmitate or hexadecanoylcholine, belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Palmitoylcholine has been identified in blood and the human placenta (PMID: 31396400 , 32033212 ).

Structure

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

HMDB0240592
     RDKit          3D
Palmitoylcholine
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.1345    1.9096    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    0.4788    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.4083   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.6386   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.5538   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    0.0934   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.5975    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.0325    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.1032    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.3839    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.3358    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.8471    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -0.7196    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.0547   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.1588   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.6804   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.5204   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.6145   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461    1.3168   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909    0.5178    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.1935    0.1407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.4236   -0.4680    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889    1.3956    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047   -0.7250   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    2.5475    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    2.1892   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    2.1847    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    0.4124    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    0.0533    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422   -1.4368   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.0493   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.4300   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -1.0473    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.1422    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    1.1484   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.5824   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.0103   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.5379    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.0974    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.6178    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.7024    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.5913   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.9115    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.5174    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.8309    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.2313    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.8841   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -2.3018    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.5941   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0318    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.1673    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.4545   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.6425   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.8205   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.8534   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    0.7326   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.2881   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612    1.1349    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -0.4356    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719   -1.4925    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4976   -0.5436    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    0.0737    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3967    2.3181    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.5367   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8325    1.3393    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -1.4139   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -1.3178   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9412   -0.1546   -1.7875 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  CHG  1  21   1
M  END


  Mrv1652311211920552D          

 24 23  0  0  0  0            999 V2000
 9998.605710001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.320810001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.035510001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.750310001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.465210001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.180110001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.894710001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.610410001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.323910001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.039510001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.755210001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.468810001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.184410001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.888910001.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.174010001.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.459310001.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.744510001.9305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9995.027310001.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.744510002.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.892310002.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.605710002.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.898310001.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.613410001.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.327310001.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6  7  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
HMDB0240592

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h5-20H2,1-4H3/q+1

> <INCHI_KEY>
ODYPFMHOOQOHEF-UHFFFAOYSA-N

> <FORMULA>
C21H44NO2

> <MOLECULAR_WEIGHT>
342.587

> <EXACT_MASS>
342.336656081

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.41442992826078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(hexadecanoyloxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.258784739528255

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04717449773593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
115.78539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(hexadecanoyloxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240592
     RDKit          3D
Palmitoylcholine
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.1345    1.9096    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    0.4788    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.4083   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.6386   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.5538   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    0.0934   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.5975    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.0325    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.1032    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.3839    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.3358    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.8471    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -0.7196    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.0547   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.1588   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.6804   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.5204   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.6145   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461    1.3168   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909    0.5178    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.1935    0.1407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.4236   -0.4680    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889    1.3956    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047   -0.7250   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    2.5475    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    2.1892   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    2.1847    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    0.4124    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    0.0533    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422   -1.4368   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.0493   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.4300   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -1.0473    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.1422    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    1.1484   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.5824   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.0103   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.5379    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.0974    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.6178    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.7024    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.5913   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.9115    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.5174    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.8309    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.2313    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.8841   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -2.3018    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.5941   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0318    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.1673    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.4545   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.6425   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.8205   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.8534   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    0.7326   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.2881   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612    1.1349    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -0.4356    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719   -1.4925    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4976   -0.5436    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    0.0737    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3967    2.3181    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.5367   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8325    1.3393    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -1.4139   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -1.3178   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9412   -0.1546   -1.7875 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  CHG  1  21   1
M  END

HEADER    PROTEIN                                 21-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-19         0                                  
HETATM    1  C   UNK     0    8664.0648670.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.3998669.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.7338670.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.0678669.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.4028670.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.7368669.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.0708670.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8673.4068669.502   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.7388670.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8676.0748669.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8677.4108670.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8678.7428669.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8680.0788670.270   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8662.7268669.502   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8661.3928670.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8660.0578669.502   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8658.7238670.270   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0    8657.3848669.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8658.7238671.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.1328671.193   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8664.0648671.809   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8681.4108669.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8682.7458670.266   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8684.0788669.494   0.000  0.00  0.00           C+0
CONECT    1    2   14   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8    6                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   22                                                       
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    1                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0240592
HETATM    1  C1  UNL     1       9.135   1.910   0.442  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.552   0.479   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.850  -0.408  -0.556  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.399  -0.639  -0.376  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.519   0.554  -0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.059   0.093  -0.304  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.852  -0.598   1.002  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.379  -1.032   1.085  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.425   0.103   1.006  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.008  -0.384   1.137  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.682  -1.336   0.043  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.747  -1.847   0.111  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.745  -0.720   0.009  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.628   0.055  -1.256  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.648   1.159  -1.282  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.049   0.680  -1.248  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.401  -0.520  -1.271  1.00  0.00           O  
HETATM   18  O2  UNL     1      -5.076   1.614  -1.187  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.446   1.317  -1.146  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.791   0.518   0.066  1.00  0.00           C  
HETATM   21  N1  UNL     1      -8.203   0.194   0.141  1.00  0.00           N1+
HETATM   22  C19 UNL     1      -8.424  -0.468   1.424  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.989   1.396   0.145  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.605  -0.725  -0.888  1.00  0.00           C  
HETATM   25  H1  UNL     1      10.071   2.548   0.414  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.554   2.189  -0.436  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.576   2.185   1.372  1.00  0.00           H  
HETATM   28  H4  UNL     1      10.663   0.412   0.162  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.444   0.053   1.437  1.00  0.00           H  
HETATM   30  H6  UNL     1       9.342  -1.437  -0.541  1.00  0.00           H  
HETATM   31  H7  UNL     1       9.099  -0.049  -1.596  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.084  -1.430  -1.099  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.290  -1.047   0.684  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.700   1.142   0.501  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.614   1.148  -1.357  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.790  -0.582  -1.138  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.396   1.010  -0.280  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.432  -1.538   1.134  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.030   0.097   1.828  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.285  -1.618   2.016  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.235  -1.702   0.208  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.469   0.591  -0.015  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.648   0.912   1.740  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.341   0.517   1.148  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.879  -0.831   2.150  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.357  -2.231   0.173  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.863  -0.884  -0.929  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.887  -2.302   1.127  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.896  -2.594  -0.695  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.577  -0.032   0.866  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.737  -1.167   0.091  1.00  0.00           H  
HETATM   52  H28 UNL     1      -0.594   0.455  -1.390  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.774  -0.642  -2.127  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.547   1.821  -0.371  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.495   1.853  -2.137  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.776   0.733  -2.043  1.00  0.00           H  
HETATM   57  H33 UNL     1      -6.984   2.288  -1.195  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.561   1.135   0.962  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.243  -0.436   0.093  1.00  0.00           H  
HETATM   60  H36 UNL     1      -7.972  -1.493   1.352  1.00  0.00           H  
HETATM   61  H37 UNL     1      -9.498  -0.544   1.678  1.00  0.00           H  
HETATM   62  H38 UNL     1      -7.845   0.074   2.198  1.00  0.00           H  
HETATM   63  H39 UNL     1      -8.397   2.318   0.318  1.00  0.00           H  
HETATM   64  H40 UNL     1      -9.466   1.537  -0.861  1.00  0.00           H  
HETATM   65  H41 UNL     1      -9.832   1.339   0.861  1.00  0.00           H  
HETATM   66  H42 UNL     1      -7.781  -1.414  -1.087  1.00  0.00           H  
HETATM   67  H43 UNL     1      -9.468  -1.318  -0.476  1.00  0.00           H  
HETATM   68  H44 UNL     1      -8.941  -0.155  -1.787  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   23   24
CONECT   22   60   61   62
CONECT   23   63   64   65
CONECT   24   66   67   68
END

HMDB0240592
     RDKit          3D
Palmitoylcholine
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.1345    1.9096    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    0.4788    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.4083   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.6386   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.5538   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    0.0934   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.5975    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.0325    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.1032    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.3839    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.3358    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.8471    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -0.7196    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.0547   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.1588   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.6804   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.5204   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.6145   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461    1.3168   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909    0.5178    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.1935    0.1407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.4236   -0.4680    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889    1.3956    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047   -0.7250   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    2.5475    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    2.1892   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    2.1847    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    0.4124    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    0.0533    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422   -1.4368   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.0493   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.4300   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -1.0473    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.1422    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    1.1484   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.5824   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.0103   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.5379    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.0974    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.6178    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.7024    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.5913   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.9115    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.5174    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.8309    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.2313    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.8841   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -2.3018    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.5941   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0318    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.1673    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.4545   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.6425   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.8205   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.8534   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    0.7326   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840    2.2881   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612    1.1349    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -0.4356    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719   -1.4925    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4976   -0.5436    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    0.0737    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3967    2.3181    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.5367   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8325    1.3393    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -1.4139   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -1.3178   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9412   -0.1546   -1.7875 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  CHG  1  21   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Choline hexadecanoate	ChEBI
Choline palmitate	ChEBI
O-Hexadecanoylcholine	ChEBI
O-Palmitoylcholine	ChEBI
Choline hexadecanoic acid	Generator
Choline palmitic acid	Generator
Palmitoylcholine	ChEBI

Chemical Formula

C₂₁H₄₄NO₂

Average Molecular Weight

342.587

Monoisotopic Molecular Weight

342.336656081

IUPAC Name

[2-(hexadecanoyloxy)ethyl]trimethylazanium

Traditional Name

[2-(hexadecanoyloxy)ethyl]trimethylazanium

CAS Registry Number

13100-90-8

SMILES

CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h5-20H2,1-4H3/q+1

InChI Key

ODYPFMHOOQOHEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Fatty acid ester
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0240592)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31396400)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	2.88	ALOGPS
logP	2.26	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	115.79 m³·mol⁻¹	ChemAxon
Polarizability	46.41 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
DeepCCS	[M+H]+	188.629	30932474
DeepCCS	[M-H]-	186.131	30932474
DeepCCS	[M-2H]-	219.279	30932474
DeepCCS	[M+Na]+	194.972	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.1	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	206.0	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitoylcholine	CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2584.6	Standard polar	33892256
Palmitoylcholine	CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2154.8	Standard non polar	33892256
Palmitoylcholine	CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2375.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylcholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylcholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	31396400	details

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

133731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151731

PDB ID

Not Available

ChEBI ID

133677

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Zarei I, Oppel RC, Borresen EC, Brown RJ, Ryan EP: Modulation of plasma and urine metabolome in colorectal cancer survivors consuming rice bran. Integr Food Nutr Metab. 2019 May;6(3). doi: 10.15761/IFNM.1000252. Epub 2019 Apr 5. [PubMed:31396400 ]

Showing metabocard for Palmitoylcholine (HMDB0240592)

MOL for HMDB0240592 (Palmitoylcholine)

3D MOL for HMDB0240592 (Palmitoylcholine)

3D SDF for HMDB0240592 (Palmitoylcholine)

3D-SDF for HMDB0240592 (Palmitoylcholine)

PDB for HMDB0240592 (Palmitoylcholine)

3D PDB for HMDB0240592 (Palmitoylcholine)

SMILES for HMDB0240592 (Palmitoylcholine)

INCHI for HMDB0240592 (Palmitoylcholine)

Structure for HMDB0240592 (Palmitoylcholine)

3D Structure for HMDB0240592 (Palmitoylcholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra