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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:22:25 UTC

Update Date

2021-09-26 23:06:54 UTC

HMDB ID

HMDB0253598

Secondary Accession Numbers

None

Metabolite Identification

Common Name

iso-OMPA

Description

iso-OMPA, also known as iso ompa, belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group. Based on a literature review a significant number of articles have been published on iso-OMPA. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iso-ompa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically iso-OMPA 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

HMDB0253598
     RDKit          3D
iso-OMPA
 53 52  0  0  0  0  0  0  0  0999 V2000
   -2.8657   -1.2831    2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.5039    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -2.9311    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.4262    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0982    0.4661 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7524    0.3148    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.4406    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.2697   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.4868   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    1.1936   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.0935   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2105   -0.1800 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3485   -0.7447    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.4058   -1.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.3129   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.5214   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.7469   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.8302    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    2.2238    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.5480    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    2.1248   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2418    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4608    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.9615    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.8376    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -3.0883    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -3.5930    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.1936    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.6688   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.2867    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.3821   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    3.3796   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.5467   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.3613   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.1743   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9437   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.4530   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.9281   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7694   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -3.4208   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -2.6921   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.4938    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -2.4876   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.1879   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -0.8736   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    2.5053    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.3245    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    2.2131    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.5944    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.5001    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.6813   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4819    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    3.1124   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END

  Mrv1652309112114222D          

 21 20  0  0  0  0            999 V2000
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253598

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)

> <INCHI_KEY>
IOIMDJXKIMCMIG-UHFFFAOYSA-N

> <FORMULA>
C12H32N4O3P2

> <MOLECULAR_WEIGHT>
342.361

> <EXACT_MASS>
342.194964902

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22212645592027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({bis[(propan-2-yl)amino]phosphoryl}oxy)[(propan-2-yl)amino]phosphoryl](propan-2-yl)amine

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.24683009033333403

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.436891757024515

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.135861761360534

> <JCHEM_PKA_STRONGEST_BASIC>
0.42344296875157816

> <JCHEM_POLAR_SURFACE_AREA>
91.49000000000001

> <JCHEM_REFRACTIVITY>
87.92280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(diisopropylaminophosphoryl)oxy(isopropylamino)phosphoryl](isopropyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253598
     RDKit          3D
iso-OMPA
 53 52  0  0  0  0  0  0  0  0999 V2000
   -2.8657   -1.2831    2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.5039    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -2.9311    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.4262    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0982    0.4661 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7524    0.3148    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.4406    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.2697   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.4868   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    1.1936   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.0935   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2105   -0.1800 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3485   -0.7447    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.4058   -1.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.3129   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.5214   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.7469   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.8302    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    2.2238    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.5480    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    2.1248   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2418    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4608    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.9615    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.8376    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -3.0883    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -3.5930    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.1936    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.6688   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.2867    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.3821   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    3.3796   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.5467   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.3613   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.1743   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9437   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.4530   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.9281   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7694   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -3.4208   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -2.6921   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.4938    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -2.4876   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.1879   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -0.8736   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    2.5053    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.3245    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    2.2131    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.5944    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.5001    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.6813   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4819    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    3.1124   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  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       0.976   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.437   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    5  P   UNK     0       0.206   0.770   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -1.127   1.540   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       0.206  -1.897   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -1.127  -2.667   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.976  -3.231   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -4.565   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.540  -1.127   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207  -1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0253598
HETATM    1  C1  UNL     1      -2.866  -1.283   2.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.337  -1.504   1.368  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.877  -2.931   1.312  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.240  -1.426   0.450  1.00  0.00           N  
HETATM    5  P1  UNL     1      -1.423   0.098   0.466  1.00  0.00           P  
HETATM    6  O1  UNL     1      -0.752   0.315   1.797  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.504   1.441   0.185  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.283   1.270  -1.019  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.176   2.487  -1.156  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.431   1.194  -2.258  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.283   0.093  -0.784  1.00  0.00           O  
HETATM   12  P2  UNL     1       1.300   0.211  -0.180  1.00  0.00           P  
HETATM   13  O3  UNL     1       1.349  -0.745   1.016  1.00  0.00           O  
HETATM   14  N3  UNL     1       2.338  -0.406  -1.437  1.00  0.00           N  
HETATM   15  C7  UNL     1       3.343  -1.313  -0.939  1.00  0.00           C  
HETATM   16  C8  UNL     1       2.756  -2.521  -0.263  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.187  -1.747  -2.110  1.00  0.00           C  
HETATM   18  N4  UNL     1       1.578   1.830   0.232  1.00  0.00           N  
HETATM   19  C10 UNL     1       2.825   2.224   0.725  1.00  0.00           C  
HETATM   20  C11 UNL     1       3.262   1.548   1.991  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.908   2.125  -0.320  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.155  -0.242   3.108  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.785  -1.461   2.914  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.444  -1.961   3.489  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.183  -0.838   1.128  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.507  -3.088   0.406  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.980  -3.593   1.246  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.436  -3.194   2.215  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.548  -1.669  -0.498  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.927   2.287   0.067  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.932   0.382  -0.935  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.536   3.380  -1.215  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.921   2.547  -0.334  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.729   2.361  -2.110  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.037   0.174  -2.452  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.619   1.944  -2.147  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.081   1.453  -3.120  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.795  -0.928  -2.157  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.939  -0.769  -0.178  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.313  -3.421  -0.599  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.692  -2.692  -0.542  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.890  -2.494   0.851  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.945  -2.488  -1.796  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.511  -2.188  -2.858  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.674  -0.874  -2.587  1.00  0.00           H  
HETATM   46  H25 UNL     1       0.838   2.505   0.125  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.752   3.325   0.979  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.056   2.213   2.445  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.760   0.594   1.788  1.00  0.00           H  
HETATM   50  H29 UNL     1       2.460   1.500   2.734  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.462   1.681  -1.236  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.744   1.482   0.023  1.00  0.00           H  
HETATM   53  H32 UNL     1       4.311   3.112  -0.631  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6    6    7   11
CONECT    7    8   30
CONECT    8    9   10   31
CONECT    9   32   33   34
CONECT   10   35   36   37
CONECT   11   12
CONECT   12   13   13   14   18
CONECT   14   15   38
CONECT   15   16   17   39
CONECT   16   40   41   42
CONECT   17   43   44   45
CONECT   18   19   46
CONECT   19   20   21   47
CONECT   20   48   49   50
CONECT   21   51   52   53
END

HMDB0253598
     RDKit          3D
iso-OMPA
 53 52  0  0  0  0  0  0  0  0999 V2000
   -2.8657   -1.2831    2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.5039    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -2.9311    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.4262    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0982    0.4661 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7524    0.3148    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.4406    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.2697   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.4868   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    1.1936   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.0935   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2105   -0.1800 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3485   -0.7447    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.4058   -1.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.3129   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.5214   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.7469   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.8302    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    2.2238    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.5480    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    2.1248   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -0.2418    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4608    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.9615    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.8376    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -3.0883    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -3.5930    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.1936    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.6688   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.2867    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.3821   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    3.3796   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.5467   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.3613   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.1743   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.9437   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.4530   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.9281   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7694   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -3.4208   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -2.6921   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.4938    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -2.4876   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.1879   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -0.8736   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    2.5053    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.3245    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    2.2131    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.5944    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.5001    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.6813   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4819    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    3.1124   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Iso ompa	HMDB
Tetraisopropylpyrophosphamide	HMDB

Chemical Formula

C₁₂H₃₂N₄O₃P₂

Average Molecular Weight

342.361

Monoisotopic Molecular Weight

342.194964902

IUPAC Name

[({bis[(propan-2-yl)amino]phosphoryl}oxy)[(propan-2-yl)amino]phosphoryl](propan-2-yl)amine

Traditional Name

[(diisopropylaminophosphoryl)oxy(isopropylamino)phosphoryl](isopropyl)amine

CAS Registry Number

Not Available

SMILES

CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C

InChI Identifier

InChI=1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)

InChI Key

IOIMDJXKIMCMIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Organic phosphoramides

Direct Parent

Organic phosphoramides

Alternative Parents

Substituents

Organic phosphoric acid amide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen 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)

Source

Exogenous

Exogenous (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	0.64	ALOGPS
logP	0.25	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.92 m³·mol⁻¹	ChemAxon
Polarizability	35.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.725	30932474
DeepCCS	[M-H]-	176.367	30932474
DeepCCS	[M-2H]-	209.358	30932474
DeepCCS	[M+Na]+	184.818	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
iso-OMPA	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C	2979.3	Standard polar	33892256
iso-OMPA	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C	2044.6	Standard non polar	33892256
iso-OMPA	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C	2114.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
iso-OMPA,1TMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C	2168.6	Semi standard non polar	33892256
iso-OMPA,1TMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C	2385.9	Standard non polar	33892256
iso-OMPA,1TMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C	2792.7	Standard polar	33892256
iso-OMPA,2TMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2205.8	Semi standard non polar	33892256
iso-OMPA,2TMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2495.3	Standard non polar	33892256
iso-OMPA,2TMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2698.0	Standard polar	33892256
iso-OMPA,2TMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2223.5	Semi standard non polar	33892256
iso-OMPA,2TMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2523.3	Standard non polar	33892256
iso-OMPA,2TMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2687.8	Standard polar	33892256
iso-OMPA,3TMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2295.9	Semi standard non polar	33892256
iso-OMPA,3TMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2629.3	Standard non polar	33892256
iso-OMPA,3TMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2644.8	Standard polar	33892256
iso-OMPA,4TMS,isomer #1	CC(C)N([Si](C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2417.3	Semi standard non polar	33892256
iso-OMPA,4TMS,isomer #1	CC(C)N([Si](C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2737.7	Standard non polar	33892256
iso-OMPA,4TMS,isomer #1	CC(C)N([Si](C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2593.4	Standard polar	33892256
iso-OMPA,1TBDMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2389.2	Semi standard non polar	33892256
iso-OMPA,1TBDMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2570.4	Standard non polar	33892256
iso-OMPA,1TBDMS,isomer #1	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2919.5	Standard polar	33892256
iso-OMPA,2TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2636.1	Semi standard non polar	33892256
iso-OMPA,2TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2803.9	Standard non polar	33892256
iso-OMPA,2TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(NC(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2891.5	Standard polar	33892256
iso-OMPA,2TBDMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2637.0	Semi standard non polar	33892256
iso-OMPA,2TBDMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2837.9	Standard non polar	33892256
iso-OMPA,2TBDMS,isomer #2	CC(C)NP(=O)(NC(C)C)OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2885.6	Standard polar	33892256
iso-OMPA,3TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2876.5	Semi standard non polar	33892256
iso-OMPA,3TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3059.3	Standard non polar	33892256
iso-OMPA,3TBDMS,isomer #1	CC(C)NP(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2880.7	Standard polar	33892256
iso-OMPA,4TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3152.9	Semi standard non polar	33892256
iso-OMPA,4TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3311.7	Standard non polar	33892256
iso-OMPA,4TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)P(=O)(OP(=O)(N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	2916.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - iso-OMPA GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-2932000000-4e4b572534e24442e96a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-OMPA 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 - iso-OMPA 10V, Positive-QTOF	splash10-0006-0009000000-36850fd21f3b7a63fa82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-OMPA 20V, Positive-QTOF	splash10-001u-2915000000-10172a2f5693a4aebcae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-OMPA 40V, Positive-QTOF	splash10-03k9-8900000000-447fc6e6c4ec47e3de4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-OMPA 10V, Negative-QTOF	splash10-0006-0009000000-61faa4c327f018ef5e53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-OMPA 20V, Negative-QTOF	splash10-00bc-0904000000-4d3d0e676ceaba7614b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-OMPA 40V, Negative-QTOF	splash10-0a4r-9700000000-3385359201bf71ad87ea	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

5227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5420

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 iso-OMPA (HMDB0253598)

MOL for HMDB0253598 (iso-OMPA)

3D MOL for HMDB0253598 (iso-OMPA)

3D SDF for HMDB0253598 (iso-OMPA)

3D-SDF for HMDB0253598 (iso-OMPA)

PDB for HMDB0253598 (iso-OMPA)

3D PDB for HMDB0253598 (iso-OMPA)

SMILES for HMDB0253598 (iso-OMPA)

INCHI for HMDB0253598 (iso-OMPA)

Structure for HMDB0253598 (iso-OMPA)

3D Structure for HMDB0253598 (iso-OMPA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra