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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-29 16:36:31 UTC

Update Date

2023-02-21 17:17:30 UTC

HMDB ID

HMDB0011621

Secondary Accession Numbers

HMDB11621

Metabolite Identification

Common Name

Cinnamoylglycine

Description

Cinnamoylglycine is known as a urinary metabolite in man (PMID 649712 ) although whether it is formed de novo from plant cinnamate or is a plant product excreted. unchanged has not been conclusively demonstrated. When cinnamoylglycine occurs naturally it is probably a food constituent excreted unchanged. It is not found when small quantities (0.5-6 g) of cinnamic acid are fed to man, but by analogy with animal experiments may be produced when much larger quantities are given. (PMID 6743769 ).

Structure

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


  Mrv1652309121709222D          

 15 15  0  0  0  0            999 V2000
   -2.1434    2.8875    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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011621

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

> <INCHI_KEY>
YAADMLWHGMUGQL-VOTSOKGWSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.164321766371767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-phenylprop-2-enamido]acetic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.030803020333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.718884571874998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9010068308625008

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7101446007294613

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
55.8634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-3-phenylprop-2-enamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0011621
HETATM    1  O1  UNL     1       4.002   0.906   1.433  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.557   0.231   0.531  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.946   0.153   0.556  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.846  -0.476  -0.538  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.415  -0.289  -0.413  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.502  -0.867  -1.320  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.970  -1.573  -2.273  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.053  -0.728  -1.264  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.567  -0.032  -0.339  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.010   0.116  -0.270  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.556   0.878   0.756  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.907   1.086   0.919  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.786   0.514   0.025  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.279  -0.247  -1.003  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.907  -0.441  -1.144  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.548   0.963   0.448  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.223  -0.084  -1.516  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.045  -1.585  -0.468  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.055   0.287   0.368  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.590  -1.207  -2.004  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.065   0.459   0.418  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.889   1.334   1.467  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.335   1.678   1.716  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.866   0.661   0.129  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.986  -0.689  -1.698  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.553  -1.046  -1.966  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-oxo-3-Phenyl-2-propenyl)-glycine	ChEBI
N-Cinnamylglycine	ChEBI
N-(1-oxo-3-Phenyl-2-propen-1-yl)-glycine	HMDB
N-Cinnamoyl-glycine	HMDB
N-Cinnamoylglycine	HMDB
Cinnamoylglycine	MeSH

Chemical Formula

C₁₁H₁₁NO₃

Average Molecular Weight

205.2099

Monoisotopic Molecular Weight

205.073893223

IUPAC Name

2-[(2E)-3-phenylprop-2-enamido]acetic acid

Traditional Name

[(2E)-3-phenylprop-2-enamido]acetic acid

CAS Registry Number

16534-24-0

SMILES

OC(=O)CNC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

InChI Key

YAADMLWHGMUGQL-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cinnamic acid amide
Cinnamic acid or derivatives
Styrene
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:68616 )

Ontology

Not Available

Physical Properties

State

Solid

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	0.24 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.03	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	21.16 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
DeepCCS	[M+H]+	142.529	30932474
DeepCCS	[M-H]-	140.133	30932474
DeepCCS	[M-2H]-	173.934	30932474
DeepCCS	[M+Na]+	148.594	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	147.3	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.	4.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9042 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1696.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	324.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	368.9 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	457.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	923.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	368.8 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	1118.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.6 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	36.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinnamoylglycine	OC(=O)CNC(=O)\C=C\C1=CC=CC=C1	3317.0	Standard polar	33892256
Cinnamoylglycine	OC(=O)CNC(=O)\C=C\C1=CC=CC=C1	1808.4	Standard non polar	33892256
Cinnamoylglycine	OC(=O)CNC(=O)\C=C\C1=CC=CC=C1	2189.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinnamoylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)/C=C/C1=CC=CC=C1	2152.4	Semi standard non polar	33892256
Cinnamoylglycine,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)O)C(=O)/C=C/C1=CC=CC=C1	2157.0	Semi standard non polar	33892256
Cinnamoylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C	2126.3	Semi standard non polar	33892256
Cinnamoylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C	2117.2	Standard non polar	33892256
Cinnamoylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C	2475.4	Standard polar	33892256
Cinnamoylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)/C=C/C1=CC=CC=C1	2412.7	Semi standard non polar	33892256
Cinnamoylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)/C=C/C1=CC=CC=C1	2387.1	Semi standard non polar	33892256
Cinnamoylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2589.7	Semi standard non polar	33892256
Cinnamoylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2533.9	Standard non polar	33892256
Cinnamoylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)/C=C/C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2676.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cinnamoylglycine GC-MS (2 TMS)	splash10-001i-1910000000-7b0490fa51a377269e9d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cinnamoylglycine GC-MS (1 TMS)	splash10-0f89-2910000000-16c2b17bb853369ad245	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cinnamoylglycine GC-MS (Non-derivatized)	splash10-001i-1910000000-7b0490fa51a377269e9d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cinnamoylglycine GC-MS (Non-derivatized)	splash10-0f89-2910000000-16c2b17bb853369ad245	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnamoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-2a02e57572e92e42f09b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnamoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9720000000-16dc0e03c0e019315f45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnamoylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnamoylglycine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , negative-QTOF	splash10-03di-0900000000-9d2464a406e5dd831998	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , negative-QTOF	splash10-03di-0900000000-5279a0674a2cf7a0cae3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , negative-QTOF	splash10-03di-0900000000-02398618d42e8fcb08b0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-001i-0900000000-5406a752964d808bc261	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-001i-0900000000-6dd52db5d562fa3bf1d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-001i-0900000000-e6e6c83e592b714e4e33	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-001i-0900000000-ad00be066d9fa571526a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-052b-9680000000-5c522e402b24b9a95d49	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine Linear Ion Trap , positive-QTOF	splash10-052b-9780000000-085070e5f5be5445ca47	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 10V, Negative-QTOF	splash10-0w29-1920000000-aaea2b41d7eb51e12715	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 20V, Negative-QTOF	splash10-0udi-4900000000-60a27ed96b70d796d8cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 20V, Positive-QTOF	splash10-0f89-0900000000-64951a0d5fe4498693f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 10V, Negative-QTOF	splash10-0il0-1900000000-1dab32dc7e5a173d57ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 40V, Negative-QTOF	splash10-0fb9-9200000000-86fa47a6317f07190d89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 10V, Positive-QTOF	splash10-001i-0900000000-37e671e90343bf321c66	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 35V, Negative-QTOF	splash10-0udi-1900000000-693e3661882f7c68795d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 40V, Negative-QTOF	splash10-0fbc-9000000000-49f940bc8e977d1340cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 30V, Negative-QTOF	splash10-0ufr-9300000000-e43c6766895cc1a9e89a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cinnamoylglycine 40V, Positive-QTOF	splash10-0fb9-9800000000-9cd1c962edde3e7df085	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 10V, Positive-QTOF	splash10-0a4i-4970000000-d8ec4cda1b0df3564ea4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 20V, Positive-QTOF	splash10-0a7i-9700000000-d9761862670d5f40657d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 40V, Positive-QTOF	splash10-0zi0-9500000000-b566a112d1ac6cf8c790	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 10V, Negative-QTOF	splash10-0udi-0390000000-f5226ad4335bb382cd9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 20V, Negative-QTOF	splash10-0uk9-6970000000-4573208136664eb993fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoylglycine 40V, Negative-QTOF	splash10-0kmi-9300000000-a18fe23acd114627f210	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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	21784895	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25762808	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Available	Colectomy patients.	21784895	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

FDB028325

KNApSAcK ID

Not Available

Chemspider ID

618829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

709625

PDB ID

Not Available

ChEBI ID

68616

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

Brown GK, Stokke O, Jellum E: Chromatographic profile of high boiling point organic acids in human urine. J Chromatogr. 1978 Mar 1;145(2):177-84. [PubMed:649712 ]
Hoskins JA, Holliday SB, Greenway AM: The metabolism of cinnamic acid by healthy and phenylketonuric adults: a kinetic study. Biomed Mass Spectrom. 1984 Jun;11(6):296-300. [PubMed:6743769 ]

Showing metabocard for Cinnamoylglycine (HMDB0011621)

MOL for HMDB0011621 (Cinnamoylglycine)

3D MOL for HMDB0011621 (Cinnamoylglycine)

3D SDF for HMDB0011621 (Cinnamoylglycine)

3D-SDF for HMDB0011621 (Cinnamoylglycine)

PDB for HMDB0011621 (Cinnamoylglycine)

3D PDB for HMDB0011621 (Cinnamoylglycine)

SMILES for HMDB0011621 (Cinnamoylglycine)

INCHI for HMDB0011621 (Cinnamoylglycine)

Structure for HMDB0011621 (Cinnamoylglycine)

3D Structure for HMDB0011621 (Cinnamoylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra