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

2021-09-10 23:50:37 UTC

Update Date

2021-09-26 22:56:09 UTC

HMDB ID

HMDB0246830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide

Description

4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide, also known as 5-nitroxystearate or I(12,3), belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4-dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101502D          

 27 27  0  0  0  0            999 V2000
    3.6425    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877    3.8881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6732    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957    4.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414    3.5525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0366    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5216    4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3420    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    3.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4914    2.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  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
 13 14  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
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 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  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  15   1  21  -1
M  END

HMDB0246830
     RDKit          3D
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide
 70 70  0  0  0  0  0  0  0  0999 V2000
   -6.0093    0.4845   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5295   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -0.7891   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449   -1.9221    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -1.8765    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.9414    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.2535    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.1982    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.3457    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.7853    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.7989   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.4531    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.6147   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.3124   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.2189   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -1.5736   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -1.7106    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.0972    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -3.3667    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -4.0264   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.4941    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.8045    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.6181   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    3.1629   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.7778   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.6492   -1.0417 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3080    1.8418   -2.1259 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.2083    1.1749   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.7991   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.5532   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614    1.1402   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    1.0884    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -1.1238   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -0.6440    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -2.2196   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381   -2.8412    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.9094    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.5362    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -1.0512    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1040    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.2136    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -1.3737   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.2282    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.7856    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.2767   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.3377    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.6933    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    1.7352    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    1.6236    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    1.0254   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -1.2934   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.7308    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.6691   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.5837   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.1971   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    0.5408   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -1.8407   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.3892   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5774    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.9386    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -4.9356   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    1.8996    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.1429    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.4803    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    4.1947    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    3.2273   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    3.9918    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    3.5472   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    4.6885   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.7106   -1.4233 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
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
M  CHG  2  26   1  27  -1
M  END


  Mrv1652309112101502D          

 27 27  0  0  0  0            999 V2000
    3.6425    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877    3.8881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6732    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957    4.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414    3.5525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0366    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5216    4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3420    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    3.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4914    2.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  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
 13 14  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
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 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  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  15   1  21  -1
M  END
> <DATABASE_ID>
HMDB0246830

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC1(CCCC(O)=O)OCC(C)(C)[NH+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h23H,4-19H2,1-3H3,(H,24,25)

> <INCHI_KEY>
TYTLSFKLJQYILX-UHFFFAOYSA-N

> <FORMULA>
C22H43NO4

> <MOLECULAR_WEIGHT>
385.589

> <EXACT_MASS>
385.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08230994324172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-ium-3-olate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
6.224518699333334

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.476238753979985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615055559211403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5892580832908703

> <JCHEM_POLAR_SURFACE_AREA>
74.03

> <JCHEM_REFRACTIVITY>
119.97229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246830
     RDKit          3D
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide
 70 70  0  0  0  0  0  0  0  0999 V2000
   -6.0093    0.4845   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5295   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -0.7891   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449   -1.9221    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -1.8765    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.9414    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.2535    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.1982    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.3457    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.7853    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.7989   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.4531    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.6147   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.3124   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.2189   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -1.5736   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -1.7106    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.0972    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -3.3667    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -4.0264   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.4941    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.8045    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.6181   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    3.1629   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.7778   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.6492   -1.0417 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3080    1.8418   -2.1259 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.2083    1.1749   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.7991   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.5532   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614    1.1402   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    1.0884    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -1.1238   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -0.6440    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -2.2196   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381   -2.8412    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.9094    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.5362    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -1.0512    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1040    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.2136    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -1.3737   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.2282    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.7856    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.2767   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.3377    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.6933    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    1.7352    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    1.6236    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    1.0254   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -1.2934   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.7308    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.6691   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.5837   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.1971   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    0.5408   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -1.8407   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.3892   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5774    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.9386    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -4.9356   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    1.8996    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.1429    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.4803    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    4.1947    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    3.2273   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    3.9918    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    3.5472   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    4.6885   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.7106   -1.4233 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
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
M  CHG  2  26   1  27  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.799  10.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.133  11.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.467  10.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.800  11.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.134  10.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.468  11.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.801  10.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.135  11.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.469  10.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.802  11.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.136  10.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.470  11.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.803  10.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.803   8.764   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.124   7.258   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      21.790   6.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.646   7.518   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.272   8.925   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.402   5.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.898   5.232   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.531   6.631   0.000  0.00  0.00           O-1
HETATM   22  C   UNK     0      24.335   8.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.240   7.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.772   7.840   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.677   6.594   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.209   6.755   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      27.051   5.187   0.000  0.00  0.00           O+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   18   22                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19   20                                             
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0246830
HETATM    1  C1  UNL     1      -6.009   0.484  -1.487  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.133   0.530  -0.506  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.739  -0.789  -0.267  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.945  -1.922   0.241  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.273  -1.877   1.542  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.154  -0.941   1.696  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.980  -1.254   0.750  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.954  -0.198   1.032  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.708  -0.346   0.182  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.799   0.785   0.594  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.520   0.799  -0.183  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.293  -0.453   0.018  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.571  -0.615  -0.680  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.699   0.312  -0.468  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.869  -0.219  -1.305  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.347  -1.574  -1.014  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.802  -1.711   0.419  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.325  -3.097   0.668  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.737  -3.367   1.801  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.342  -4.026  -0.330  1.00  0.00           O  
HETATM   21  O3  UNL     1       4.128   0.494   0.810  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.861   1.804   1.202  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.873   2.618  -0.071  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.281   3.163  -0.342  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.930   3.778  -0.065  1.00  0.00           C  
HETATM   26  N1  UNL     1       3.490   1.649  -1.042  1.00  0.00           N1+
HETATM   27  O4  UNL     1       4.308   1.842  -2.126  1.00  0.00           O1-
HETATM   28  H1  UNL     1      -6.208   1.175  -2.328  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.087   0.799  -0.949  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.872  -0.553  -1.860  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.961   1.140  -1.040  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.943   1.088   0.411  1.00  0.00           H  
HETATM   33  H6  UNL     1      -8.299  -1.124  -1.221  1.00  0.00           H  
HETATM   34  H7  UNL     1      -8.616  -0.644   0.461  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.229  -2.220  -0.598  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.638  -2.841   0.289  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.036  -2.909   1.938  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.069  -1.536   2.299  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.671  -1.051   2.724  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.388   0.104   1.574  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.538  -2.214   1.176  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.268  -1.374  -0.284  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.656  -0.228   2.079  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.400   0.786   0.767  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.918  -0.277  -0.889  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.219  -1.338   0.406  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.628   0.693   1.675  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.330   1.735   0.426  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.111   1.624   0.310  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.336   1.025  -1.227  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.617  -1.293  -0.375  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.359  -0.731   1.111  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.992  -1.669  -0.527  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.350  -0.584  -1.801  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.524  -0.197  -2.381  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.695   0.541  -1.297  1.00  0.00           H  
HETATM   57  H30 UNL     1       6.255  -1.841  -1.671  1.00  0.00           H  
HETATM   58  H31 UNL     1       4.638  -2.389  -1.283  1.00  0.00           H  
HETATM   59  H32 UNL     1       4.876  -1.577   1.059  1.00  0.00           H  
HETATM   60  H33 UNL     1       6.552  -0.939   0.658  1.00  0.00           H  
HETATM   61  H34 UNL     1       5.909  -4.936  -0.278  1.00  0.00           H  
HETATM   62  H35 UNL     1       2.955   1.900   1.800  1.00  0.00           H  
HETATM   63  H36 UNL     1       4.721   2.143   1.824  1.00  0.00           H  
HETATM   64  H37 UNL     1       5.976   2.480   0.182  1.00  0.00           H  
HETATM   65  H38 UNL     1       5.370   4.195   0.059  1.00  0.00           H  
HETATM   66  H39 UNL     1       5.447   3.227  -1.426  1.00  0.00           H  
HETATM   67  H40 UNL     1       2.539   3.992   0.960  1.00  0.00           H  
HETATM   68  H41 UNL     1       2.081   3.547  -0.741  1.00  0.00           H  
HETATM   69  H42 UNL     1       3.441   4.689  -0.389  1.00  0.00           H  
HETATM   70  H43 UNL     1       2.544   1.711  -1.423  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   21   26
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   61
CONECT   21   22
CONECT   22   23   62   63
CONECT   23   24   25   26
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   27   70
END

HMDB0246830
     RDKit          3D
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide
 70 70  0  0  0  0  0  0  0  0999 V2000
   -6.0093    0.4845   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5295   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -0.7891   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449   -1.9221    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -1.8765    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.9414    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.2535    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.1982    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.3457    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.7853    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.7989   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.4531    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.6147   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.3124   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.2189   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -1.5736   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -1.7106    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.0972    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -3.3667    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -4.0264   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.4941    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.8045    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.6181   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    3.1629   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.7778   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.6492   -1.0417 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3080    1.8418   -2.1259 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.2083    1.1749   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.7991   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.5532   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614    1.1402   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    1.0884    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -1.1238   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -0.6440    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -2.2196   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381   -2.8412    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.9094    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.5362    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -1.0512    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1040    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.2136    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -1.3737   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.2282    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.7856    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.2767   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.3377    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.6933    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    1.7352    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    1.6236    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    1.0254   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -1.2934   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.7308    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.6691   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.5837   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.1971   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    0.5408   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -1.8407   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.3892   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5774    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.9386    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -4.9356   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    1.8996    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.1429    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.4803    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    4.1947    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    3.2273   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    3.9918    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    3.5472   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    4.6885   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.7106   -1.4233 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
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
M  CHG  2  26   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Nitroxystearate	HMDB
5-Nitroxystearic acid	HMDB
I(12,3)	HMDB
5-Doxylstearate	HMDB
5NS	HMDB
2-(3-Carboxypropyl)-4,4-dimethyl-2-tridecyl-3-oxazolidynyloxy	HMDB
2-(3-Carboxypropyl)-2-tridecyl-4,4-dimethyl-3-oxazolidinyloxyl	HMDB
5-(4',4'-Dimethyloxazolidine-N-oxyl)stearic acid	HMDB
5-Doxylstearic acid	HMDB

Chemical Formula

C₂₂H₄₃NO₄

Average Molecular Weight

385.589

Monoisotopic Molecular Weight

385.319208869

IUPAC Name

2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-ium-3-olate

Traditional Name

2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-ium-3-olate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC1(CCCC(O)=O)OCC(C)(C)[NH+]1[O-]

InChI Identifier

InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h23H,4-19H2,1-3H3,(H,24,25)

InChI Key

TYTLSFKLJQYILX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Delta amino acid or derivatives
Amino fatty acid
Heterocyclic fatty acid
Oxazolidine
Hemiaminal
Disubstituted n-oxide
N-oxide
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic zwitterion
Organic salt
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.73	ALOGPS
logP	6.22	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	119.97 m³·mol⁻¹	ChemAxon
Polarizability	48.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	205.17	30932474
DeepCCS	[M-H]-	201.718	30932474
DeepCCS	[M-2H]-	237.443	30932474
DeepCCS	[M+Na]+	213.733	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide	CCCCCCCCCCCCCC1(CCCC(O)=O)OCC(C)(C)[NH+]1[O-]	3933.4	Standard polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide	CCCCCCCCCCCCCC1(CCCC(O)=O)OCC(C)(C)[NH+]1[O-]	2608.2	Standard non polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide	CCCCCCCCCCCCCC1(CCCC(O)=O)OCC(C)(C)[NH+]1[O-]	2703.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C	2942.8	Semi standard non polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C	2893.0	Standard non polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C	3294.3	Standard polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TBDMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C(C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C(C)(C)C	3416.9	Semi standard non polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TBDMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C(C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C(C)(C)C	3313.6	Standard non polar	33892256
4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide,2TBDMS,isomer #1	CCCCCCCCCCCCCC1(CCCC(=O)O[Si](C)(C)C(C)(C)C)OCC(C)(C)[N+]1([O-])[Si](C)(C)C(C)(C)C	3490.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9220000000-5d3c80022af883edace8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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	Not Specified	Not Specified	Normal	31557052	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

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

101449832

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide (HMDB0246830)

MOL for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

3D MOL for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

3D SDF for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

3D-SDF for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

PDB for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

3D PDB for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

SMILES for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

INCHI for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

Structure for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

3D Structure for HMDB0246830 (4,4-Dimethyl-2-[3-carboxylatopropyl]-2-tridecyloxazolidine 3-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra