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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:23:05 UTC

Update Date

2021-09-26 23:08:01 UTC

HMDB ID

HMDB0254193

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-

Description

Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-, also known as (2,4,6-trimethylbenzoyl) diphenylphosphine oxide or tmbdpo CPD, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review very few articles have been published on Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)- 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

  Mrv1652309112115232D          

 28 30  0  0  0  0            999 V2000
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0254193
     RDKit          3D
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.2590    0.6377    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    0.8462   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.4442   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -0.1462    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.5226    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1158    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.3445    3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.3424    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.7399    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.2714    1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.6294   -0.6639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1747   -1.0764   -2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.6273   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -2.9546    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -3.7029    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -3.1506    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.8245    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.0972    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.0628   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.7558   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    3.0730   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.6611   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.9848    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.6958    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.2490   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.4573   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.0697   -3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.6454   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    1.3553    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -0.3884    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.7973    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -0.3026    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5852    4.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -2.1421    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.4028    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.4310    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -4.7590    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -3.7327    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.3771    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -0.0568   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.2800   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    3.6077   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6911   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    3.5019    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    1.1315    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.0500   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.4192   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.1995   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.1069   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 18 13  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
M  END

  Mrv1652309112115232D          

 28 30  0  0  0  0            999 V2000
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254193

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21O5P/c1-25-16-14-19(26-2)21(20(15-16)27-3)22(23)28(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15H,1-3H3

> <INCHI_KEY>
PODOEQVNFJSWIK-UHFFFAOYSA-N

> <FORMULA>
C22H21O5P

> <MOLECULAR_WEIGHT>
396.379

> <EXACT_MASS>
396.112660774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.005572962928454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(diphenylphosphoroso)(2,4,6-trimethoxyphenyl)methanone

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.7973999999999997

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.414299740878831

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
108.01750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(diphenylphosphoroso)(2,4,6-trimethoxyphenyl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254193
     RDKit          3D
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.2590    0.6377    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    0.8462   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.4442   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -0.1462    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.5226    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1158    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.3445    3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.3424    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.7399    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.2714    1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.6294   -0.6639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1747   -1.0764   -2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.6273   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -2.9546    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -3.7029    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -3.1506    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.8245    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.0972    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.0628   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.7558   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    3.0730   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.6611   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.9848    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.6958    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.2490   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.4573   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.0697   -3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.6454   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    1.3553    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -0.3884    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.7973    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -0.3026    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5852    4.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -2.1421    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.4028    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.4310    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -4.7590    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -3.7327    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.3771    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -0.0568   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.2800   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    3.6077   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6911   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    3.5019    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    1.1315    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.0500   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.4192   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.1995   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.1069   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 18 13  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  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       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       2.667  -9.240   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       1.897  -7.906   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.437 -10.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.977 -10.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747 -11.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.977 -13.241   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437 -13.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -11.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    5   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254193
HETATM    1  C1  UNL     1       6.259   0.638   0.836  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.344   0.846  -0.210  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.023   0.444  -0.028  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.583  -0.146   1.132  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.282  -0.523   1.265  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.880  -1.116   2.454  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.763  -1.345   3.530  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.329  -0.342   0.264  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.037  -0.740   0.414  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.333  -1.271   1.537  1.00  0.00           O  
HETATM   11  P1  UNL     1      -1.377  -0.629  -0.664  1.00  0.00           P  
HETATM   12  O4  UNL     1      -1.175  -1.076  -2.073  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.777  -1.627  -0.095  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.624  -2.955   0.245  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.709  -3.703   0.679  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.962  -3.151   0.784  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.136  -1.824   0.449  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.045  -1.097   0.019  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.966   1.063  -0.688  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.055   1.756  -1.851  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.508   3.073  -1.921  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.874   3.661  -0.721  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.797   2.985   0.488  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.344   1.696   0.485  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.790   0.249  -0.886  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.912   0.457  -1.908  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.323   1.070  -3.138  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.121   0.645  -1.049  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.995   1.355   1.647  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.208  -0.388   1.261  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.299   0.797   0.482  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.284  -0.303   1.928  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.176  -1.585   4.431  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.474  -2.142   3.247  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.320  -0.403   3.760  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.655  -3.431   0.177  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.590  -4.759   0.951  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.818  -3.733   1.124  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.100  -1.377   0.523  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.237  -0.057  -0.232  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.766   1.280  -2.776  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.571   3.608  -2.873  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.229   4.691  -0.769  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.100   3.502   1.408  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.268   1.132   1.406  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.765   2.050  -2.924  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.054   0.419  -3.669  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.445   1.200  -3.799  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.427   1.107  -1.978  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   33   34   35
CONECT    8    9   25
CONECT    9   10   10   11
CONECT   11   12   12   13   19
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   40
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   45
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   46   47   48
CONECT   28   49
END

HMDB0254193
     RDKit          3D
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.2590    0.6377    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    0.8462   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.4442   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -0.1462    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.5226    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1158    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.3445    3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.3424    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.7399    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.2714    1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.6294   -0.6639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1747   -1.0764   -2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.6273   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -2.9546    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -3.7029    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -3.1506    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.8245    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.0972    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.0628   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.7558   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    3.0730   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.6611   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.9848    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.6958    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.2490   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.4573   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.0697   -3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.6454   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    1.3553    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -0.3884    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.7973    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -0.3026    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5852    4.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -2.1421    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.4028    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.4310    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -4.7590    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -3.7327    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.3771    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -0.0568   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.2800   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    3.6077   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6911   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    3.5019    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    1.1315    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.0500   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.4192   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.1995   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    1.1069   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 18 13  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,4,6-Trimethylbenzoyl) diphenylphosphine oxide	HMDB
2,4,6-Trimethylbenzoyldiphenylphosphine oxide	HMDB
TMBDPO CPD	HMDB

Chemical Formula

C₂₂H₂₁O₅P

Average Molecular Weight

396.379

Monoisotopic Molecular Weight

396.112660774

IUPAC Name

(diphenylphosphoroso)(2,4,6-trimethoxyphenyl)methanone

Traditional Name

(diphenylphosphoroso)(2,4,6-trimethoxyphenyl)methanone

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(OC)=C1

InChI Identifier

InChI=1S/C22H21O5P/c1-25-16-14-19(26-2)21(20(15-16)27-3)22(23)28(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15H,1-3H3

InChI Key

PODOEQVNFJSWIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Phenylphosphine
Alkyl aryl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.57	ALOGPS
logP	3.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.02 m³·mol⁻¹	ChemAxon
Polarizability	40.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.441	30932474
DeepCCS	[M-H]-	186.083	30932474
DeepCCS	[M-2H]-	219.841	30932474
DeepCCS	[M+Na]+	195.07	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-	COC1=CC(OC)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(OC)=C1	4162.2	Standard polar	33892256
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-	COC1=CC(OC)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(OC)=C1	3132.5	Standard non polar	33892256
Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-	COC1=CC(OC)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(OC)=C1	3106.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-2964000000-5197f912c120c597f13c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	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

11248372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16051725

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 Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)- (HMDB0254193)

MOL for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

3D MOL for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

3D SDF for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

3D-SDF for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

PDB for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

3D PDB for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

SMILES for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

INCHI for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

Structure for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

3D Structure for HMDB0254193 (Phosphine oxide, diphenyl(2,4,6-trimethoxybenzoyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra