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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:33 UTC

Update Date

2022-09-22 18:35:12 UTC

HMDB ID

HMDB0060026

Secondary Accession Numbers

HMDB60026

Metabolite Identification

Common Name

Vanilloylglycine

Description

Vanilloylglycine belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Vanilloylglycine is a moderately basic compound (based on its pKa). 3-Methoxy-4-hydroxyhippuric acid is one of the main catechins metabolites found in humans after consumption of green tea infusions.

Structure

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


  Mrv0541 02271201352D          

 16 16  0  0  0  0            999 V2000
   -0.7145    2.0625    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
    0.0000   -2.4750    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   -2.8875    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 N   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  4  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060026

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

> <INCHI_KEY>
LOODYTDRRBLQNH-UHFFFAOYSA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.198

> <EXACT_MASS>
225.063722467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.528841470573557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7508571253923307

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.856394458088623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2185434702614533

> <JCHEM_PKA_STRONGEST_BASIC>
1.3711306928118185

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
55.08350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    9   11                                                       
CONECT    6    2    4   10                                                  
CONECT    7    3    8   12                                                  
CONECT    8    4    7   16                                                  
CONECT    9    5   13   14                                                  
CONECT   10    6   11   15                                                  
CONECT   11    5   10                                                       
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0060026
HETATM    1  C1  UNL     1      -3.208   1.062  -1.862  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.407   0.433  -0.622  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.365  -0.086   0.142  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.057  -0.007  -0.291  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.054  -0.544   0.515  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.327  -0.487   0.108  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.314  -1.015   0.902  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.636   0.062  -1.003  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.956   0.189  -1.529  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.702   1.339  -0.980  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.227   2.134  -0.130  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.000   1.586  -1.401  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.371  -1.139   1.717  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.676  -1.228   2.167  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.657  -0.686   1.348  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.973  -0.750   1.753  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.237   1.219  -2.299  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.702   2.024  -1.678  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.564   0.464  -2.539  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.790   0.457  -1.232  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.411  -0.923   1.885  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.524  -0.736  -1.218  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.981   0.156  -2.651  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.716   0.889  -1.211  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.440  -1.541   2.307  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.892  -1.701   3.114  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.279  -1.170   2.618  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   13   13
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   11   12
CONECT   12   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-Hydroxy-3-methoxybenzoyl)amino]acetic acid	HMDB
3-Methoxy-4-hydroxyhippuric acid	HMDB
2-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetate	Generator

Chemical Formula

C₁₀H₁₁NO₅

Average Molecular Weight

225.198

Monoisotopic Molecular Weight

225.063722467

IUPAC Name

2-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid

Traditional Name

{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

InChI Key

LOODYTDRRBLQNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Exogenous

Exogenous (HMDB: HMDB0060026)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0060026)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0060026)

Tea

Tea products (HMDB: HMDB0060026)

Fat and oil

Olive oil (HMDB: HMDB0060026)

Fruit

Fruits (HMDB: HMDB0060026)

Vegetable

Vegetables (HMDB: HMDB0060026)

Legumes (HMDB: HMDB0060026)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0060026)

Nut

Nuts (HMDB: HMDB0060026)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0060026)

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
Water Solubility	2.24 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.75	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	1.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.08 m³·mol⁻¹	ChemAxon
Polarizability	21.53 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
DarkChem	[M+H]+	150.851	31661259
DarkChem	[M-H]-	152.173	31661259
DeepCCS	[M+H]+	147.022	30932474
DeepCCS	[M-H]-	144.664	30932474
DeepCCS	[M-2H]-	178.817	30932474
DeepCCS	[M+Na]+	153.651	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.3	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.2	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.	2.48 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5951 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1049.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	243.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	289.3 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	298.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	214.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	234.3 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	935.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	483.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.5 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	199.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vanilloylglycine	COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O	3560.2	Standard polar	33892256
Vanilloylglycine	COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O	2040.9	Standard non polar	33892256
Vanilloylglycine	COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O	2106.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vanilloylglycine,1TMS,isomer #1	COC1=CC(C(O)=NCC(=O)O)=CC=C1O[Si](C)(C)C	2213.6	Semi standard non polar	33892256
Vanilloylglycine,1TMS,isomer #2	COC1=CC(C(=NCC(=O)O)O[Si](C)(C)C)=CC=C1O	2142.9	Semi standard non polar	33892256
Vanilloylglycine,1TMS,isomer #3	COC1=CC(C(O)=NCC(=O)O[Si](C)(C)C)=CC=C1O	2221.6	Semi standard non polar	33892256
Vanilloylglycine,2TMS,isomer #1	COC1=CC(C(=NCC(=O)O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2132.7	Semi standard non polar	33892256
Vanilloylglycine,2TMS,isomer #2	COC1=CC(C(O)=NCC(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2221.4	Semi standard non polar	33892256
Vanilloylglycine,2TMS,isomer #3	COC1=CC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2169.4	Semi standard non polar	33892256
Vanilloylglycine,3TMS,isomer #1	COC1=CC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2227.3	Semi standard non polar	33892256
Vanilloylglycine,1TBDMS,isomer #1	COC1=CC(C(O)=NCC(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2499.9	Semi standard non polar	33892256
Vanilloylglycine,1TBDMS,isomer #2	COC1=CC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2429.6	Semi standard non polar	33892256
Vanilloylglycine,1TBDMS,isomer #3	COC1=CC(C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2477.1	Semi standard non polar	33892256
Vanilloylglycine,2TBDMS,isomer #1	COC1=CC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2662.0	Semi standard non polar	33892256
Vanilloylglycine,2TBDMS,isomer #2	COC1=CC(C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2724.0	Semi standard non polar	33892256
Vanilloylglycine,2TBDMS,isomer #3	COC1=CC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	2659.5	Semi standard non polar	33892256
Vanilloylglycine,3TBDMS,isomer #1	COC1=CC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2883.1	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 - Vanilloylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1910000000-bb66a7ca5718ab36a3c6	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vanilloylglycine GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-9026400000-fb5a1bad52a62ba59184	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vanilloylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vanilloylglycine 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 - Vanilloylglycine 10V, Positive-QTOF	splash10-004i-3490000000-a9300847707f92a0a074	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 20V, Positive-QTOF	splash10-0un9-4920000000-be775c57516238d77dd6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 40V, Positive-QTOF	splash10-0fmi-9700000000-3bb12254284908339974	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 10V, Negative-QTOF	splash10-00di-0290000000-4f92f07a3a935f792f5a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 20V, Negative-QTOF	splash10-00di-1970000000-70968ac99b79604070dd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 40V, Negative-QTOF	splash10-05fr-9800000000-302c7f6e7555688d77c7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 10V, Positive-QTOF	splash10-0kdi-0970000000-73f4470a80941d26574b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 20V, Positive-QTOF	splash10-053r-3910000000-860d07b68446c2120eaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 40V, Positive-QTOF	splash10-0umi-9800000000-afa10b712333fc920297	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 10V, Negative-QTOF	splash10-0089-0940000000-5506c039f861fe3063fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 20V, Negative-QTOF	splash10-0bt9-1900000000-d1874abfc4291bca43dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanilloylglycine 40V, Negative-QTOF	splash10-05fr-6930000000-1ae7df8bd7e19e565a75	2021-10-12	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19754154	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB030006

KNApSAcK ID

Not Available

Chemspider ID

2340857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Methoxy-4-hydroxyhippuric acid

METLIN ID

Not Available

PubChem Compound

3083688

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Vanilloylglycine (HMDB0060026)

MOL for HMDB0060026 (Vanilloylglycine)

3D MOL for HMDB0060026 (Vanilloylglycine)

3D SDF for HMDB0060026 (Vanilloylglycine)

3D-SDF for HMDB0060026 (Vanilloylglycine)

PDB for HMDB0060026 (Vanilloylglycine)

3D PDB for HMDB0060026 (Vanilloylglycine)

SMILES for HMDB0060026 (Vanilloylglycine)

INCHI for HMDB0060026 (Vanilloylglycine)

Structure for HMDB0060026 (Vanilloylglycine)

3D Structure for HMDB0060026 (Vanilloylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra