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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:31:45 UTC

Update Date

2021-09-26 23:08:12 UTC

HMDB ID

HMDB0254298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoxy arachidonyl fluorophosphonate

Description

Methoxy arachidonyl fluorophosphonate belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review a small amount of articles have been published on Methoxy arachidonyl fluorophosphonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxy arachidonyl fluorophosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxy arachidonyl fluorophosphonate 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

HMDB0254299
     RDKit          3D
Methyl Arachidonylfluorophosphonate
 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.9806   -2.7322    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.9714    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584   -2.1413   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.6582   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.2658   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    1.1991   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.2325    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.7718    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.4458    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.9749    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.6157    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.8837    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.5295   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.0678   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.6582   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.1280   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.5591   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.0580   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -0.5773   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.1025   -1.2730 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3859    1.5738   -1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -0.2002    0.0449 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.6567   -2.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985   -1.3276   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.8885    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7072   -3.5324    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.7825    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -2.8699    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -4.0418    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2428   -2.3707   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -2.4582   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   -0.1318   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -0.3433    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -0.7805    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.5235   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    1.8087   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.9554    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.1541    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    1.5184    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.5668    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.6091    3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.6129    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    4.0950    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.9711    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.5371    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.9936   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.0221   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.4369   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.7532   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.9503   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.5744    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.6552   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.1095   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -0.3736   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    1.0338   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -0.1685    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -1.6738   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272   -2.2812   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -0.6887   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   -1.5793   -3.3755 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
M  END


  Mrv1652309112115322D          

 25 24  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   10.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    9.3770    0.0000 F   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
  6  5  1  4  0  0  0
  6  7  2  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254298

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCP(F)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3

> <INCHI_KEY>
KWKZCGMJGHHOKJ-UHFFFAOYSA-N

> <FORMULA>
C21H36FO2P

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.24369556

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64963188336347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl fluoro(icosa-5,8,11,14-tetraen-1-yl)phosphinate

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.826752058

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.517155079709234

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
112.6768

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl fluoro(icosa-5,8,11,14-tetraen-1-yl)phosphinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254299
     RDKit          3D
Methyl Arachidonylfluorophosphonate
 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.9806   -2.7322    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.9714    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584   -2.1413   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.6582   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.2658   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    1.1991   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.2325    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.7718    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.4458    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.9749    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.6157    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.8837    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.5295   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.0678   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.6582   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.1280   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.5591   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.0580   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -0.5773   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.1025   -1.2730 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3859    1.5738   -1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -0.2002    0.0449 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.6567   -2.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985   -1.3276   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.8885    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7072   -3.5324    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.7825    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -2.8699    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -4.0418    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2428   -2.3707   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -2.4582   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   -0.1318   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -0.3433    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -0.7805    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.5235   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    1.8087   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.9554    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.1541    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    1.5184    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.5668    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.6091    3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.6129    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    4.0950    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.9711    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.5371    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.9936   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.0221   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.4369   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.7532   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.9503   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.5744    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.6552   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.1095   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -0.3736   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    1.0338   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -0.1685    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -1.6738   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272   -2.2812   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -0.6887   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   -1.5793   -3.3755 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978   6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.978   8.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.645   9.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.645  10.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978  11.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978  12.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.645  13.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.645  15.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.311  15.964   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0       6.311  17.504   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       7.851  17.504   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.311  19.044   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.977  19.814   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       4.771  17.504   0.000  0.00  0.00           F+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0254299
HETATM    1  C1  UNL     1      -6.981  -2.732   1.738  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.495  -2.971   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.158  -2.141  -0.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.980  -0.658  -0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.514  -0.266  -0.498  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.455   1.199  -0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.873   1.851   0.680  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.137   1.232   1.780  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.725   1.772   1.698  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.218   2.446   2.709  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.836   2.975   2.631  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.243   2.616   1.329  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.844   1.884   1.271  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.431   1.529  -0.047  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.436   0.068  -0.146  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.511  -0.658  -0.300  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.877  -0.128  -0.397  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.422  -0.559  -1.750  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.837  -0.058  -1.949  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.777  -0.577  -0.909  1.00  0.00           C  
HETATM   21  P1  UNL     1       8.427   0.103  -1.273  1.00  0.00           P  
HETATM   22  O1  UNL     1       8.386   1.574  -1.523  1.00  0.00           O  
HETATM   23  F1  UNL     1       9.407  -0.200   0.045  1.00  0.00           F  
HETATM   24  O2  UNL     1       9.029  -0.657  -2.672  1.00  0.00           O  
HETATM   25  C21 UNL     1      10.198  -1.328  -2.390  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.095  -2.889   2.421  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.707  -3.532   2.067  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.487  -1.782   1.906  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.393  -2.870   0.243  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.713  -4.042   0.100  1.00  0.00           H  
HETATM   31  H6  UNL     1      -8.243  -2.371  -0.705  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.766  -2.458  -1.686  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.516  -0.132  -1.304  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.447  -0.343   0.464  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.960  -0.780   0.293  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.095  -0.523  -1.500  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.983   1.809  -1.059  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.927   2.955   0.688  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.039   0.154   1.674  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.560   1.518   2.788  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.192   1.567   0.784  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.817   2.609   3.592  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.198   2.613   3.467  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.928   4.095   2.669  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.726   2.971   0.425  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.315   1.537   2.168  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.781   1.994  -0.854  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.410   2.022  -0.124  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.432  -0.437  -0.082  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.360  -1.753  -0.359  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.951   0.950  -0.303  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.484  -0.574   0.430  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.366  -1.655  -1.818  1.00  0.00           H  
HETATM   54  H29 UNL     1       3.777  -0.109  -2.525  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.172  -0.374  -2.956  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.859   1.034  -1.924  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.463  -0.169   0.071  1.00  0.00           H  
HETATM   58  H33 UNL     1       6.871  -1.674  -0.916  1.00  0.00           H  
HETATM   59  H34 UNL     1      10.027  -2.281  -1.836  1.00  0.00           H  
HETATM   60  H35 UNL     1      10.880  -0.689  -1.821  1.00  0.00           H  
HETATM   61  H36 UNL     1      10.677  -1.579  -3.376  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   47   48
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   59   60   61
END

HMDB0254299
     RDKit          3D
Methyl Arachidonylfluorophosphonate
 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.9806   -2.7322    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.9714    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584   -2.1413   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.6582   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.2658   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    1.1991   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.2325    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.7718    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.4458    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.9749    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.6157    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.8837    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.5295   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.0678   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.6582   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.1280   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.5591   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.0580   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -0.5773   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.1025   -1.2730 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3859    1.5738   -1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -0.2002    0.0449 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.6567   -2.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985   -1.3276   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.8885    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7072   -3.5324    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.7825    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -2.8699    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -4.0418    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2428   -2.3707   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -2.4582   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   -0.1318   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -0.3433    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -0.7805    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.5235   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    1.8087   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.9554    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.1541    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    1.5184    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.5668    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.6091    3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.6129    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    4.0950    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.9711    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.5371    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.9936   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.0221   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.4369   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.7532   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.9503   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.5744    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.6552   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.1095   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -0.3736   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    1.0338   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -0.1685    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -1.6738   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272   -2.2812   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -0.6887   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   -1.5793   -3.3755 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methoxy arachidonyl fluorophosphonic acid	Generator

Chemical Formula

C₂₁H₃₆FO₂P

Average Molecular Weight

370.489

Monoisotopic Molecular Weight

370.24369556

IUPAC Name

methyl fluoro(icosa-5,8,11,14-tetraen-1-yl)phosphinate

Traditional Name

methyl fluoro(icosa-5,8,11,14-tetraen-1-yl)phosphinate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCCP(F)(=O)OC

InChI Identifier

InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3

InChI Key

KWKZCGMJGHHOKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Alkylphosphonofluoridic acid or ester derivatives
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 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	6.87	ALOGPS
logP	6.83	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	42.65 Å³	ChemAxon
Number of Rings	0	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]+	190.512	30932474
DeepCCS	[M-H]-	188.154	30932474
DeepCCS	[M-2H]-	221.041	30932474
DeepCCS	[M+Na]+	196.606	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxy arachidonyl fluorophosphonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-7695000000-38a9b39d4ac16b20f5a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxy arachidonyl fluorophosphonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxy arachidonyl fluorophosphonate 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 - Methoxy arachidonyl fluorophosphonate 10V, Positive-QTOF	splash10-00di-0009000000-61e734d1cc5158e7c2e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxy arachidonyl fluorophosphonate 20V, Positive-QTOF	splash10-00e9-8915000000-6b9666cf9e2b11506add	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxy arachidonyl fluorophosphonate 40V, Positive-QTOF	splash10-05nf-9500000000-0133363812a91517efb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxy arachidonyl fluorophosphonate 10V, Negative-QTOF	splash10-014i-0009000000-ae3f395695a87bb5b902	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxy arachidonyl fluorophosphonate 20V, Negative-QTOF	splash10-014i-0009000000-f08a85bc1ebe7335d08b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxy arachidonyl fluorophosphonate 40V, Negative-QTOF	splash10-0002-9102000000-7e9b1995016f00fbff58	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

3982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methoxy arachidonyl fluorophosphonate

METLIN ID

Not Available

PubChem Compound

4125

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 Methoxy arachidonyl fluorophosphonate (HMDB0254298)

MOL for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

3D MOL for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

3D SDF for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

3D-SDF for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

PDB for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

3D PDB for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

SMILES for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

INCHI for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

Structure for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

3D Structure for HMDB0254298 (Methoxy arachidonyl fluorophosphonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra