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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-06-02 21:47:45 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stearoylcholine

Description

Stearoylcholine, also known as chomelanum or choline stearate, 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. Based on a literature review very few articles have been published on Stearoylcholine.

Structure

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


  Mrv1652306022023362D          

 26 25  0  0  0  0            999 V2000
10016.436010019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.152910019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.721110019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.867710019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.006310019.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.721110020.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.582510019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.291410019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.297310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.576610019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.012710019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.861610019.6976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10020.726310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.144810019.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.861610020.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.009710020.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.442010019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.157610019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.871110019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.586710019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.302310019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.016010019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.731610019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.445110019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.160710019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.876310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0240648
     RDKit          3D
Stearoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.8535    3.2582   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    2.9622    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    1.5803    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.4256    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.1269    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.1208    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.7103    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3889   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -1.7568   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -2.7450   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -3.1337    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1531    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -2.9313    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -3.8792    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -3.4420   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.4573   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.0800   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.3197   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -0.8566   -1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.9974   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.8047   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    1.2512    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428    2.0696    0.1692 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7336    2.6487   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8050    1.1940    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7455    3.0770    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    3.3951   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    2.4330   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    4.1917   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    3.6196    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    3.4029    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    1.4700    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.4637    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    0.3508   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272   -0.4991    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.8959    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.0665    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.4709   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.0637    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    1.6429    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.5927    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.3349    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.1001   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -1.8593   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1497    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.3546   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.6863   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.7414    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -3.9617   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4496   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.5939    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.3331    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.5833    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -4.8027    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -4.3096    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -4.3662   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -3.0803   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.3600   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -2.8437   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.0526    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.5222   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    2.0665   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.7795    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    1.0669    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.2620   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281    3.4867   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291    1.8777   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    2.9829   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    0.6809    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    0.4687   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6965    1.8532    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249    2.7431    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979    3.3579    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162    4.0076    0.8824 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  CHG  1  23   1
M  END


  Mrv1652306022023362D          

 26 25  0  0  0  0            999 V2000
10016.436010019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.152910019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.721110019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.867710019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.006310019.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.721110020.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.582510019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.291410019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.297310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.576610019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.012710019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.861610019.6976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10020.726310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.144810019.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.861610020.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.009710020.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.442010019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.157610019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.871110019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.586710019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.302310019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.016010019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.731610019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.445110019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.160710019.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.876310019.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0240648

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

> <INCHI_KEY>
SGFBLYBOTWZDDE-UHFFFAOYSA-N

> <FORMULA>
C23H48NO2

> <MOLECULAR_WEIGHT>
370.641

> <EXACT_MASS>
370.36795621

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.39185768490739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-(octadecanoyloxy)ethyl]azanium

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.1479220695282546

> <ALOGPS_LOGS>
-7.71

> <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>
124.9874

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline stearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240648
     RDKit          3D
Stearoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.8535    3.2582   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    2.9622    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    1.5803    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.4256    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.1269    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.1208    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.7103    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3889   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -1.7568   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -2.7450   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -3.1337    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1531    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -2.9313    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -3.8792    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -3.4420   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.4573   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.0800   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.3197   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -0.8566   -1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.9974   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.8047   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    1.2512    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428    2.0696    0.1692 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7336    2.6487   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8050    1.1940    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7455    3.0770    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    3.3951   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    2.4330   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    4.1917   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    3.6196    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    3.4029    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    1.4700    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.4637    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    0.3508   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272   -0.4991    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.8959    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.0665    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.4709   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.0637    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    1.6429    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.5927    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.3349    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.1001   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -1.8593   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1497    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.3546   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.6863   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.7414    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -3.9617   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4496   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.5939    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.3331    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.5833    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -4.8027    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -4.3096    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -4.3662   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -3.0803   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.3600   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -2.8437   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.0526    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.5222   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    2.0665   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.7795    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    1.0669    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.2620   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281    3.4867   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291    1.8777   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    2.9829   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    0.6809    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    0.4687   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6965    1.8532    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249    2.7431    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979    3.3579    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162    4.0076    0.8824 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  CHG  1  23   1
M  END

HEADER    PROTEIN                                 02-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JUN-20         0                                  
HETATM    1  C   UNK     0    8697.3478702.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8698.6858703.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8696.0138703.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8700.0208702.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8694.6788702.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8696.0138704.974   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8701.3548703.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8693.3448703.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8702.6888702.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8692.0108702.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8704.0248703.435   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8690.6758703.435   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0    8705.3568702.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8689.3378702.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8690.6758704.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8689.0858704.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8706.6928703.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8708.0278702.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8709.3598703.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8710.6958702.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8712.0318703.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8713.3638702.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8714.6998703.435   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8716.0318702.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8717.3678703.435   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8718.7038702.667   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    3                                                            
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14   15   16                                             
CONECT   13   11   17                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   13   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                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0240648
HETATM    1  C1  UNL     1       7.853   3.258  -0.942  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.919   2.962   0.551  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.351   1.580   0.841  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.628   0.426   0.328  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.224   0.127   0.691  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.186   1.121   0.312  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.816   0.710   0.651  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.100  -0.389  -0.006  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.602  -1.757  -0.041  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.661  -2.745  -0.641  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.453  -3.134   0.082  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.446  -2.153   0.486  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.728  -2.931   1.116  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.368  -3.879   0.205  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.908  -3.442  -1.085  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.985  -2.457  -1.096  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.755  -1.080  -0.580  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.066  -0.320  -0.773  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.063  -0.857  -1.292  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.155   0.997  -0.363  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.299   1.805  -0.480  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.464   1.251   0.279  1.00  0.00           C  
HETATM   23  N1  UNL     1      -7.643   2.070   0.169  1.00  0.00           N1+
HETATM   24  C21 UNL     1      -7.734   2.649  -1.149  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.805   1.194   0.316  1.00  0.00           C  
HETATM   26  C23 UNL     1      -7.745   3.077   1.195  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.896   3.395  -1.312  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.342   2.433  -1.488  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.313   4.192  -1.107  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.833   3.620   0.879  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.125   3.403   1.130  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.434   1.470   0.516  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.442   1.464   1.970  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.699   0.351  -0.805  1.00  0.00           H  
HETATM   35  H9  UNL     1       8.227  -0.499   0.650  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.937  -0.896   0.428  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.183   0.067   1.867  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.295   1.471  -0.748  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.445   2.064   0.899  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.159   1.643   0.484  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.686   0.593   1.786  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.052  -0.335   0.338  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.939  -0.100  -1.138  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.517  -1.859  -0.734  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.974  -2.150   0.941  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.360  -2.355  -1.692  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.255  -3.686  -0.961  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.729  -3.741   1.026  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.968  -3.962  -0.553  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.096  -1.450  -0.251  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.839  -1.594   1.401  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.367  -2.333   1.743  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.146  -3.583   1.888  1.00  0.00           H  
HETATM   54  H28 UNL     1      -0.706  -4.803   0.073  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.265  -4.310   0.807  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.297  -4.366  -1.631  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.090  -3.080  -1.791  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.437  -2.360  -2.152  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.905  -2.844  -0.524  1.00  0.00           H  
HETATM   60  H34 UNL     1      -2.481  -1.053   0.456  1.00  0.00           H  
HETATM   61  H35 UNL     1      -2.040  -0.522  -1.249  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.540   2.066  -1.523  1.00  0.00           H  
HETATM   63  H37 UNL     1      -5.032   2.779   0.025  1.00  0.00           H  
HETATM   64  H38 UNL     1      -6.166   1.067   1.332  1.00  0.00           H  
HETATM   65  H39 UNL     1      -6.722   0.262  -0.147  1.00  0.00           H  
HETATM   66  H40 UNL     1      -7.028   3.487  -1.204  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.529   1.878  -1.914  1.00  0.00           H  
HETATM   68  H42 UNL     1      -8.799   2.983  -1.295  1.00  0.00           H  
HETATM   69  H43 UNL     1      -8.801   0.681   1.304  1.00  0.00           H  
HETATM   70  H44 UNL     1      -8.880   0.469  -0.515  1.00  0.00           H  
HETATM   71  H45 UNL     1      -9.696   1.853   0.269  1.00  0.00           H  
HETATM   72  H46 UNL     1      -7.325   2.743   2.164  1.00  0.00           H  
HETATM   73  H47 UNL     1      -8.798   3.358   1.399  1.00  0.00           H  
HETATM   74  H48 UNL     1      -7.216   4.008   0.882  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   72   73   74
END

HMDB0240648
     RDKit          3D
Stearoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.8535    3.2582   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    2.9622    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    1.5803    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.4256    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.1269    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.1208    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.7103    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3889   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -1.7568   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -2.7450   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -3.1337    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1531    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -2.9313    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -3.8792    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -3.4420   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.4573   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.0800   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.3197   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -0.8566   -1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.9974   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.8047   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    1.2512    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428    2.0696    0.1692 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7336    2.6487   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8050    1.1940    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7455    3.0770    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    3.3951   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    2.4330   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    4.1917   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    3.6196    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    3.4029    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    1.4700    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.4637    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    0.3508   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272   -0.4991    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.8959    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.0665    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.4709   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.0637    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    1.6429    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.5927    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.3349    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.1001   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -1.8593   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1497    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.3546   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.6863   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.7414    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -3.9617   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4496   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.5939    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.3331    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.5833    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -4.8027    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -4.3096    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -4.3662   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -3.0803   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.3600   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -2.8437   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.0526    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.5222   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    2.0665   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.7795    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    1.0669    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.2620   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281    3.4867   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291    1.8777   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    2.9829   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    0.6809    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    0.4687   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6965    1.8532    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249    2.7431    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979    3.3579    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162    4.0076    0.8824 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  CHG  1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chomelanum	Kegg
Choline stearic acid	HMDB
Choline octadecanoate	HMDB
Choline octadecanoic acid	HMDB
Choline stearate	HMDB
N,N,N-Trimethyl-2-[(1-oxooctadecyl)oxy]ethanaminium	HMDB
Octadecanoylcholine	HMDB
Stearoylcholine	HMDB

Chemical Formula

C₂₃H₄₈NO₂

Average Molecular Weight

370.641

Monoisotopic Molecular Weight

370.36795621

IUPAC Name

trimethyl[2-(octadecanoyloxy)ethyl]azanium

Traditional Name

choline stearate

CAS Registry Number

23464-76-8

SMILES

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

InChI Identifier

InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

InChI Key

SGFBLYBOTWZDDE-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31947545)

Source

Exogenous

Exogenous (HMDB: HMDB0240648)

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	3.7	ALOGPS
logP	3.15	ChemAxon
logS	-7.7	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	20	ChemAxon
Refractivity	124.99 m³·mol⁻¹	ChemAxon
Polarizability	50.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	193.392	30932474
DeepCCS	[M-H]-	190.842	30932474
DeepCCS	[M-2H]-	224.042	30932474
DeepCCS	[M+Na]+	199.735	30932474
AllCCS	[M+H]+	213.1	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	215.0	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	211.1	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.	10.08 minutes	32390414
Predicted by Siyang on May 30, 2022	23.5327 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3054.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	435.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	279.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	239.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	640.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1048.2 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	970.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	504.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2539.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	613.5 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	2372.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	653.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	401.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.7 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stearoylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2754.7	Standard polar	33892256
Stearoylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2355.6	Standard non polar	33892256
Stearoylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	2567.1	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 - Stearoylcholine 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

Not Available

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)	Female	Normal	31947545	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

81347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90111

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

Germain A, Barupal DK, Levine SM, Hanson MR: Comprehensive Circulatory Metabolomics in ME/CFS Reveals Disrupted Metabolism of Acyl Lipids and Steroids. Metabolites. 2020 Jan 14;10(1). pii: metabo10010034. doi: 10.3390/metabo10010034. [PubMed:31947545 ]

Showing metabocard for Stearoylcholine (HMDB0240648)

MOL for HMDB0240648 (Stearoylcholine)

3D MOL for HMDB0240648 (Stearoylcholine)

3D SDF for HMDB0240648 (Stearoylcholine)

3D-SDF for HMDB0240648 (Stearoylcholine)

PDB for HMDB0240648 (Stearoylcholine)

3D PDB for HMDB0240648 (Stearoylcholine)

SMILES for HMDB0240648 (Stearoylcholine)

INCHI for HMDB0240648 (Stearoylcholine)

Structure for HMDB0240648 (Stearoylcholine)

3D Structure for HMDB0240648 (Stearoylcholine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra