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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:48:40 UTC

Update Date

2021-09-26 22:54:24 UTC

HMDB ID

HMDB0245757

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester

Description

9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-octadecenoic acid (9z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 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


  Mrv1652309112100482D          

 28 28  0  0  0  0            999 V2000
   -8.0080   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546   -5.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -6.5535    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
  9  8  1  4  0  0  0
  9 10  2  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
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0245757
     RDKit          3D
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl e...
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.3659    1.1879    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364   -0.1206    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.4815    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -0.6082    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -0.9761    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.0634    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -0.2301   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.3376   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.6203   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.7489   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.0236   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.0710   -3.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.2290   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.0767   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.4541   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.5041   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5719   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.7348   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.7254    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.1769   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.2434   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -0.6194    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.1601    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    1.4223    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664    1.0879    1.4609 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1568    1.9449    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193    1.1792    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.6648    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1037    0.9827    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082    1.7347    2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    1.8033    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.9176    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5653   -0.0405    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8136   -1.4355    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    0.3456    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -1.3622    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.3570    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.9552    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -1.1760    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    0.0722   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483    1.0565    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.5751   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1852   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -1.1580    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.5763    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.7453   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.6358   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.1742   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.9688   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.7787   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -1.5605   -3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9674   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6459   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.2661   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.7934   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.1118   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.1881   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    2.5224   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9001    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4758   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.9294   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.7638   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -1.6885    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    0.2436    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.3507    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299    0.5119    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488   -0.8316   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -1.3367    1.7541 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  2  3
 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
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 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
 23 65  1  0
 23 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
M  END


  Mrv1652309112100482D          

 28 28  0  0  0  0            999 V2000
   -8.0080   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546   -5.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -6.5535    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
  9  8  1  4  0  0  0
  9 10  2  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
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245757

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)

> <INCHI_KEY>
PUPWWTUVIZOPTB-UHFFFAOYSA-N

> <FORMULA>
C22H41O5P

> <MOLECULAR_WEIGHT>
416.539

> <EXACT_MASS>
416.269161418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.50979133681657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.586245324666668

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8425043154180423

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033555924223804

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
114.5748

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245757
     RDKit          3D
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl e...
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.3659    1.1879    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364   -0.1206    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.4815    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -0.6082    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -0.9761    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.0634    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -0.2301   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.3376   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.6203   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.7489   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.0236   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.0710   -3.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.2290   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.0767   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.4541   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.5041   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5719   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.7348   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.7254    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.1769   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.2434   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -0.6194    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.1601    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    1.4223    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664    1.0879    1.4609 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1568    1.9449    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193    1.1792    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.6648    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1037    0.9827    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082    1.7347    2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    1.8033    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.9176    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5653   -0.0405    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8136   -1.4355    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    0.3456    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -1.3622    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.3570    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.9552    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -1.1760    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    0.0722   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483    1.0565    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.5751   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1852   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -1.1580    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.5763    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.7453   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.6358   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.1742   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.9688   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.7787   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -1.5605   -3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9674   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6459   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.2661   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.7934   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.1118   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.1881   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    2.5224   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9001    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4758   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.9294   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.7638   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -1.6885    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    0.2436    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.3507    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299    0.5119    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488   -0.8316   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -1.3367    1.7541 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  2  3
 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
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 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
 23 65  1  0
 23 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
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     -14.948 -11.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.615 -12.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.281 -11.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.947 -12.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.614 -11.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.280 -12.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.946 -11.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.613 -12.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.279 -11.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.945 -12.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.611 -11.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.278 -12.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.056 -11.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.390 -12.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.723 -11.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.057 -12.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.391 -11.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.724 -12.377   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.724 -13.917   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.058 -11.607   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.392 -12.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.725 -11.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.886 -10.075   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.393  -9.755   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      14.163 -11.089   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      15.409 -10.184   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.132 -12.233   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.193 -12.233   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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0245757
HETATM    1  C1  UNL     1      -9.366   1.188   3.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.636  -0.121   2.574  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.536  -0.482   1.591  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.210  -0.608   2.262  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.116  -0.976   1.295  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.981   0.063   0.236  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.894  -0.230  -0.777  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.541  -0.338  -0.167  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.487  -0.620  -1.185  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.768  -0.749  -2.447  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.816  -1.024  -3.545  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.380  -1.071  -3.178  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.192   0.229  -2.728  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.673   0.077  -2.344  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.118   1.454  -1.913  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.556   1.504  -1.496  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.838   0.572  -0.319  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.294   0.735  -0.026  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.637   1.725   0.637  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.173  -0.177  -0.480  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.520  -0.243  -0.318  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.022  -0.619   1.007  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.725   0.160   2.211  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.295   1.422   2.073  1.00  0.00           O  
HETATM   25  P1  UNL     1       9.866   1.088   1.461  1.00  0.00           P  
HETATM   26  O4  UNL     1      10.157   1.945   0.271  1.00  0.00           O  
HETATM   27  O5  UNL     1      11.019   1.179   2.666  1.00  0.00           O  
HETATM   28  C22 UNL     1       9.592  -0.665   0.973  1.00  0.00           C  
HETATM   29  H1  UNL     1      -9.104   0.983   4.317  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.508   1.735   2.823  1.00  0.00           H  
HETATM   31  H3  UNL     1     -10.290   1.803   3.245  1.00  0.00           H  
HETATM   32  H4  UNL     1      -9.789  -0.918   3.317  1.00  0.00           H  
HETATM   33  H5  UNL     1     -10.565  -0.040   1.981  1.00  0.00           H  
HETATM   34  H6  UNL     1      -8.814  -1.436   1.116  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.513   0.346   0.847  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.211  -1.362   3.069  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.931   0.357   2.736  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.430  -1.955   0.837  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.160  -1.176   1.839  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.930   0.072  -0.355  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.848   1.057   0.692  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.953   0.575  -1.533  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.158  -1.185  -1.275  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.566  -1.158   0.607  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.276   0.576   0.412  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.466  -0.745  -0.795  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.849  -0.636  -2.707  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.942  -0.174  -4.275  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.152  -1.969  -4.055  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.300  -1.779  -2.295  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.240  -1.561  -3.958  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.307   0.754  -1.919  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.227   0.967  -3.584  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.784  -0.646  -1.517  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.270  -0.266  -3.199  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.479   1.793  -1.084  1.00  0.00           H  
HETATM   57  H29 UNL     1       2.013   2.112  -2.800  1.00  0.00           H  
HETATM   58  H30 UNL     1       4.243   1.188  -2.303  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.778   2.522  -1.131  1.00  0.00           H  
HETATM   60  H32 UNL     1       3.285   0.900   0.586  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.578  -0.476  -0.543  1.00  0.00           H  
HETATM   62  H34 UNL     1       8.006  -0.929  -1.094  1.00  0.00           H  
HETATM   63  H35 UNL     1       7.966   0.764  -0.641  1.00  0.00           H  
HETATM   64  H36 UNL     1       7.762  -1.688   1.207  1.00  0.00           H  
HETATM   65  H37 UNL     1       6.669   0.244   2.418  1.00  0.00           H  
HETATM   66  H38 UNL     1       8.202  -0.351   3.109  1.00  0.00           H  
HETATM   67  H39 UNL     1      11.730   0.512   2.599  1.00  0.00           H  
HETATM   68  H40 UNL     1       9.949  -0.832  -0.039  1.00  0.00           H  
HETATM   69  H41 UNL     1       9.934  -1.337   1.754  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   10   46
CONECT   10   11   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   28   64
CONECT   23   24   65   66
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   67
CONECT   28   68   69
END

HMDB0245757
     RDKit          3D
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl e...
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.3659    1.1879    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364   -0.1206    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.4815    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -0.6082    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -0.9761    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.0634    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -0.2301   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.3376   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.6203   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.7489   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.0236   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.0710   -3.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.2290   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.0767   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.4541   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.5041   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5719   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.7348   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.7254    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.1769   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.2434   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -0.6194    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.1601    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    1.4223    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664    1.0879    1.4609 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1568    1.9449    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193    1.1792    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.6648    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1037    0.9827    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082    1.7347    2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    1.8033    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7893   -0.9176    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5653   -0.0405    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8136   -1.4355    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    0.3456    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -1.3622    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.3570    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.9552    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -1.1760    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    0.0722   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483    1.0565    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.5751   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1852   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -1.1580    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.5763    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.7453   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.6358   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.1742   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.9688   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.7787   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -1.5605   -3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9674   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.6459   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.2661   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.7934   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.1118   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.1881   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    2.5224   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9001    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4758   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.9294   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.7638   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -1.6885    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    0.2436    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.3507    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299    0.5119    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488   -0.8316   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -1.3367    1.7541 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  2  3
 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
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 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
 23 65  1  0
 23 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Octadecenoate (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester	Generator

Chemical Formula

C₂₂H₄₁O₅P

Average Molecular Weight

416.539

Monoisotopic Molecular Weight

416.269161418

IUPAC Name

(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

Traditional Name

(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1

InChI Identifier

InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)

InChI Key

PUPWWTUVIZOPTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Phosphonic acid ester
1,2_oxaphospholane
Organophosphonic acid derivative
Organophosphonic acid
Carboxylic acid ester
Phosphacycle
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.04	ALOGPS
logP	5.59	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	114.57 m³·mol⁻¹	ChemAxon
Polarizability	49.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	196.511	30932474
DeepCCS	[M-H]-	193.058	30932474
DeepCCS	[M-2H]-	228.646	30932474
DeepCCS	[M+Na]+	204.938	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1	3420.5	Standard polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1	2941.1	Standard non polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1	3095.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C)C1	3198.1	Semi standard non polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C)C1	3055.2	Standard non polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C)C1	3770.7	Standard polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C(C)(C)C)C1	3412.6	Semi standard non polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C(C)(C)C)C1	3231.7	Standard non polar	33892256
9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O[Si](C)(C)C(C)(C)C)C1	3859.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fri-4893000000-ca76653701f9fbbdd9c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 10V, Positive-QTOF	splash10-014i-1410900000-167ca4be71d80e94fb8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 20V, Positive-QTOF	splash10-0f79-6901000000-270c456921cee31b65de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 40V, Positive-QTOF	splash10-000f-9300000000-8b3145e062e1b7715124	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 10V, Negative-QTOF	splash10-014i-0000900000-0e2ef18269b45889a67d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 20V, Negative-QTOF	splash10-014i-1630900000-05aa9344358765caf0b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester 40V, Negative-QTOF	splash10-0fl0-8920000000-226dc4d7ce17ab2690ea	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	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

78099821

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 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester (HMDB0245757)

MOL for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D MOL for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D SDF for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D-SDF for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

PDB for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D PDB for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

SMILES for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

INCHI for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

Structure for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D Structure for HMDB0245757 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra