Hmdb loader

Showing metabocard for Monomethyl phthalate (HMDB0002130)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:37 UTC
Update Date2023-02-21 17:16:12 UTC
HMDB IDHMDB0002130
Secondary Accession Numbers
  • HMDB02130
Metabolite Identification
Common NameMonomethyl phthalate
DescriptionMonomethyl phthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Monomethyl phthalate.
Structure
Data?1676999772
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002130 (Monomethyl phthalate)


  Mrv0541 02231219222D          

 13 13  0  0  0  0            999 V2000
   15.3568   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989  -11.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -10.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -12.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -10.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   -8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002130 (Monomethyl phthalate)

HMDB0002130
     RDKit          3D
Monomethyl phthalate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5870    0.4606    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.1765    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.4636   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.6001   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.2465    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.5618    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.3004    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.8030    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.5323    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.2878   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    1.6069   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.9383   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    2.5906   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.0398   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.5346   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.4336    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.9851    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -3.3158    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -2.3793    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -0.1324   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.5569   -0.8113 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0002130 (Monomethyl phthalate)


  Mrv0541 02231219222D          

 13 13  0  0  0  0            999 V2000
   15.3568   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989  -11.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -10.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -12.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -10.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   -8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002130

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.882505977509652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.634305688

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.085639510044415

> <JCHEM_PKA_STRONGEST_BASIC>
-6.948874622505856

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
45.3395

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydrogen phthalate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002130 (Monomethyl phthalate)

HMDB0002130
     RDKit          3D
Monomethyl phthalate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5870    0.4606    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.1765    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.4636   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.6001   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.2465    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.5618    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.3004    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.8030    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.5323    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.2878   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    1.6069   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.9383   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    2.5906   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.0398   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.5346   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.4336    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.9851    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -3.3158    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -2.3793    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -0.1324   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.5569   -0.8113 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0002130 (Monomethyl phthalate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.666 -18.223   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      23.331 -21.303   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.999 -18.223   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.665 -18.993   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      27.332 -20.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.999 -21.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.666 -21.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.999 -22.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.666 -22.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.332 -23.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.332 -18.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.665 -20.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.666 -16.683   0.000  0.00  0.00           C+0
CONECT    1   11   13                                                       
CONECT    2   12                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6    7   11                                                  
CONECT    6    5    8   12                                                  
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    1    3    5                                                  
CONECT   12    2    4    6                                                  
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0002130 (Monomethyl phthalate)

COMPND    HMDB0002130
HETATM    1  C1  UNL     1       3.587   0.461   0.013  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.337  -0.177   0.182  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.109   0.464  -0.148  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.299   1.600  -0.583  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.141  -0.246   0.050  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.024  -1.562   0.574  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.141  -2.300   0.792  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.388  -1.803   0.516  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.475  -0.532   0.012  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.355   0.288  -0.238  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.531   1.607  -0.768  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.770   1.938  -0.978  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.665   2.591  -1.099  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.204  -0.040  -0.752  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.427   1.535  -0.258  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.081   0.434   1.021  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.951  -1.985   0.803  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.044  -3.316   1.197  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.295  -2.379   0.684  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.462  -0.132  -0.209  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.703   3.557  -0.811  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   21
END
Download

SMILES for HMDB0002130 (Monomethyl phthalate)

COC(=O)C1=CC=CC=C1C(O)=O
Download

INCHI for HMDB0002130 (Monomethyl phthalate)

InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Monomethyl phthalic acidGenerator
2-(Methoxycarbonyl)benzoateHMDB, Generator
2-(Methoxycarbonyl)benzoic acidHMDB
Methyl hydrogen phthalateHMDB
Methyl phthalateHMDB
Monomethyl 1,2-benzenedicarboxylateHMDB
O-(Methoxycarbonyl)benzoateHMDB
O-(Methoxycarbonyl)benzoic acidHMDB
1,2-Benzenedicarboxylic acid monomethyl esterMeSH, HMDB
Monomethyl phthalateMeSH
Chemical FormulaC9H8O4
Average Molecular Weight180.1574
Monoisotopic Molecular Weight180.042258744
IUPAC Name2-(methoxycarbonyl)benzoic acid
Traditional Namemethyl hydrogen phthalate
CAS Registry Number4376-18-5
SMILES
COC(=O)C1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChI KeyFNJSWIPFHMKRAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point82 - 84 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.13HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.76 g/LALOGPS
logP1.5ALOGPS
logP1.63ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability16.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.48231661259
DarkChem[M-H]-137.00931661259
DeepCCS[M+H]+138.98330932474
DeepCCS[M-H]-135.15630932474
DeepCCS[M-2H]-172.55630932474
DeepCCS[M+Na]+148.09430932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+134.032859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-136.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.14 minutes32390414
Predicted by Siyang on May 30, 202211.2299 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1777.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid352.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid128.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid408.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid542.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)80.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid885.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid357.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1148.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid392.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate410.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA241.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water127.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Monomethyl phthalateCOC(=O)C1=CC=CC=C1C(O)=O2513.5Standard polar33892256
Monomethyl phthalateCOC(=O)C1=CC=CC=C1C(O)=O1430.3Standard non polar33892256
Monomethyl phthalateCOC(=O)C1=CC=CC=C1C(O)=O1578.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Monomethyl phthalate,1TMS,isomer #1COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C1596.3Semi standard non polar33892256
Monomethyl phthalate,1TBDMS,isomer #1COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C1808.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl phthalate GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rt-4900000000-7ecedc5a0ae37b95fb892017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl phthalate GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9740000000-01768b5a1dd9f429bc592017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Monomethyl phthalate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0ufr-9400000000-0563d9ffe58f40e5046c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 45V, Positive-QTOFsplash10-01ot-0900000000-65098170b3784885cf3e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 60V, Positive-QTOFsplash10-0002-1900000000-eb93036cba5677f432e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 30V, Positive-QTOFsplash10-01ot-0900000000-6757db1ade89e1c39c0f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 15V, Positive-QTOFsplash10-01ot-0900000000-bfa80ccf09eb7547a4212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 75V, Positive-QTOFsplash10-00r2-6900000000-7e7becd99ce7a415a27a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 90V, Positive-QTOFsplash10-014j-9300000000-85d661af2d78119733282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 30V, Negative-QTOFsplash10-0a4i-0900000000-e16e03b30bfbb5c3e6f02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 90V, Negative-QTOFsplash10-00b9-9400000000-d46f471c7dd86ce167d82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 75V, Negative-QTOFsplash10-00fu-9800000000-94470b2ac4d094b659562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 15V, Negative-QTOFsplash10-0a4i-0900000000-f0a6ee4ef8d00d6650662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 45V, Negative-QTOFsplash10-0a4i-0900000000-f5d8dcb50914d6dec34c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Monomethyl phthalate 60V, Negative-QTOFsplash10-0abc-3900000000-4cbbe5ea3080e1835e8b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 10V, Positive-QTOFsplash10-001i-0900000000-a30afed48b4abca44a752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 20V, Positive-QTOFsplash10-001j-0900000000-6c900681bbe7b512eb7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 40V, Positive-QTOFsplash10-0a4i-3900000000-894c68b2baa026fb0ba02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 10V, Negative-QTOFsplash10-004i-0900000000-9ffa6bd1a11cb78d8eeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 20V, Negative-QTOFsplash10-002r-0900000000-56be31444cf112d7c4a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 40V, Negative-QTOFsplash10-0udr-2900000000-bba5768c32c4e6274e8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 10V, Positive-QTOFsplash10-01ot-0900000000-cc0e0c22916327043a552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 20V, Positive-QTOFsplash10-052b-0900000000-782a28b988f8b2a279d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 40V, Positive-QTOFsplash10-0a4i-3900000000-3b0ed44720a2090fc9b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 10V, Negative-QTOFsplash10-004r-3900000000-6ec50e9028830ab6da822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 20V, Negative-QTOFsplash10-004i-9500000000-da5c1bf0509aad0449372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monomethyl phthalate 40V, Negative-QTOFsplash10-004i-9000000000-79b57c4c262a25bff4312021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified0.0172 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.000628 (0.000546-0.000734) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00174 (0.00153-0.00198) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022858
KNApSAcK IDNot Available
Chemspider ID19207
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20392
PDB IDNot Available
ChEBI ID491486
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMedonos, Vladimir; Pasek, Josef; Ruzicka, Vlastimil. Preparation of methyl phthalate by addition of dimethyl ether to phthalic anhydride. Chemicky Prumysl (1957), 7 281-5.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Silva MJ, Reidy JA, Samandar E, Herbert AR, Needham LL, Calafat AM: Detection of phthalate metabolites in human saliva. Arch Toxicol. 2005 Nov;79(11):647-52. Epub 2005 Jul 2. [PubMed:15995852 ]
  2. Liang DW, Zhang T, Fang HH: Denitrifying degradation of dimethyl phthalate. Appl Microbiol Biotechnol. 2007 Feb;74(1):221-9. Epub 2006 Nov 10. [PubMed:17096122 ]