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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-19 15:55:51 UTC

Update Date

2020-11-09 23:30:38 UTC

HMDB ID

HMDB0140929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-methoxy-3-(sulfooxy)benzoic acid

Description

4-methoxy-3-(sulfooxy)benzoic acid belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 4-methoxy-3-(sulfooxy)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308231920562D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0140929

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
VSFFJSSUGMYRMP-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03922975456609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
0.6942787903333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.112794346406155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.561262360567407

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9398952684319335

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
51.7501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    7   14                                                  
CONECT    7    4    6   15                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1    6                                                       
CONECT   15    7   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methoxy-3-(sulfooxy)benzoate	Generator
4-Methoxy-3-(sulphooxy)benzoate	Generator
4-Methoxy-3-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₈H₈O₇S

Average Molecular Weight

248.21

Monoisotopic Molecular Weight

247.999073772

IUPAC Name

4-methoxy-3-(sulfooxy)benzoic acid

Traditional Name

4-methoxy-3-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

InChI Key

VSFFJSSUGMYRMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Phenylsulfate
Arylsulfate
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0140929)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0140929)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0140929)

Tea

Tea products (HMDB: HMDB0140929)

Fat and oil

Olive oil (HMDB: HMDB0140929)

Fruit

Fruits (HMDB: HMDB0140929)

Vegetable

Vegetables (HMDB: HMDB0140929)

Legumes (HMDB: HMDB0140929)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0140929)

Nut

Nuts (HMDB: HMDB0140929)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0140929)

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	-0.73	ALOGPS
logP	0.69	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.75 m³·mol⁻¹	ChemAxon
Polarizability	21.04 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M-H]-	144.742	31661259
AllCCS	[M+H]+	152.659	31661259
DeepCCS	[M+H]+	153.025	30932474
DeepCCS	[M-H]-	150.667	30932474
DeepCCS	[M-2H]-	183.553	30932474
DeepCCS	[M+Na]+	159.118	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.14 minutes	32390414
Predicted by Siyang on May 30, 2022	10.796 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1230.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	336.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	425.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	779.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	307.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1155.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	516.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	225.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	196.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-methoxy-3-(sulfooxy)benzoic acid	COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O	3822.7	Standard polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid	COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O	1840.5	Standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid	COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O	2174.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-methoxy-3-(sulfooxy)benzoic acid,1TMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O	2123.7	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TMS,isomer #2	COC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2175.0	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2104.9	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2239.8	Standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2904.2	Standard polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O	2394.4	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #2	COC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2428.5	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2600.2	Semi standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2768.0	Standard non polar	33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1	COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2998.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1950000000-84937758702c554aa8fd	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9382000000-49e2b0ddf8d58a30f427	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 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 - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOF	splash10-0002-0090000000-613809f3615677a427a0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOF	splash10-014j-1960000000-02561056051f85a170bb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOF	splash10-0udi-9210000000-81d8110b68f8c92b39ac	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOF	splash10-0002-0090000000-d308733a5c1f82dfbd5c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOF	splash10-0v4j-0950000000-f2b5040ec34cd5ebc717	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOF	splash10-0uk9-0900000000-a2f646eaefc36c24f878	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOF	splash10-0002-0090000000-274424a7286c1dd17e66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOF	splash10-0f6t-6190000000-ea58db75e5357ecb7f4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOF	splash10-000t-9300000000-99de63d420135958be74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOF	splash10-000t-0590000000-c6c3594a5f9dff2b0a04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOF	splash10-0gk9-0900000000-68c3d7a8d4f71c5ef839	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOF	splash10-0uk9-4900000000-8014758d88dd58050e9f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093205

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839509

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 4-methoxy-3-(sulfooxy)benzoic acid (HMDB0140929)

MOL for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

3D MOL for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

3D SDF for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

3D-SDF for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

PDB for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

3D PDB for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

SMILES for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

INCHI for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

Structure for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

3D Structure for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra