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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:16 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240731

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adipoylglycine

Description

Adipoylglycine 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. Based on a literature review very few articles have been published on Adipoylglycine.

Structure

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


  Mrv1652311012019422D          

 14 13  0  0  0  0            999 V2000
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240731

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
UJHDYVYBNDNRRQ-UHFFFAOYSA-N

> <FORMULA>
C8H13NO5

> <MOLECULAR_WEIGHT>
203.194

> <EXACT_MASS>
203.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.650236441878157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(carboxymethyl)carbamoyl]pentanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.6146288769999999

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.404594764070847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4971827728177978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6785543668691756

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
45.5425

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethylcarbamoyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      17.242   5.335   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0240731
HETATM    1  O1  UNL     1      -4.849   0.872  -0.257  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.569   0.451  -1.409  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.612   0.358  -2.313  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.172   0.083  -1.744  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.293   0.299  -0.552  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.853  -0.055  -0.816  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.014   0.183   0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.407  -0.155   0.196  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.755  -0.579  -0.931  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.387  -0.019   1.197  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.745  -0.353   0.945  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.626  -0.142   2.123  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.084   0.295   3.171  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.984  -0.411   2.074  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.486  -0.095  -2.139  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.862   0.715  -2.612  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.201  -0.988  -2.062  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.666  -0.321   0.283  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.383   1.388  -0.284  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.458   0.454  -1.696  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.800  -1.148  -1.021  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.161   1.241   0.705  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.386  -0.432   1.265  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.104   0.333   2.133  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.142   0.299   0.128  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.892  -1.394   0.602  1.00  0.00           H  
HETATM   27  H13 UNL     1       6.637   0.140   2.595  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9    9   10
CONECT   10   11   24
CONECT   11   12   25   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₃NO₅

Average Molecular Weight

203.194

Monoisotopic Molecular Weight

203.079372523

IUPAC Name

5-[(carboxymethyl)carbamoyl]pentanoic acid

Traditional Name

5-(carboxymethylcarbamoyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

UJHDYVYBNDNRRQ-UHFFFAOYSA-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
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

Exogenous

Exogenous (HMDB: HMDB0240731)

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	-0.53	ALOGPS
logP	-0.61	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.54 m³·mol⁻¹	ChemAxon
Polarizability	19.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	141.095	30932474
DeepCCS	[M-H]-	137.266	30932474
DeepCCS	[M-2H]-	174.662	30932474
DeepCCS	[M+Na]+	150.235	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3535 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1007.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.0 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	165.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	249.3 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	291.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	433.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	628.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	200.4 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	869.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.7 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	315.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adipoylglycine	OC(=O)CCCCC(=O)NCC(O)=O	3009.2	Standard polar	33892256
Adipoylglycine	OC(=O)CCCCC(=O)NCC(O)=O	1618.4	Standard non polar	33892256
Adipoylglycine	OC(=O)CCCCC(=O)NCC(O)=O	2030.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adipoylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O	1958.1	Semi standard non polar	33892256
Adipoylglycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CCCCC(=O)O	1945.7	Semi standard non polar	33892256
Adipoylglycine,1TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)CCCCC(=O)O	1950.2	Semi standard non polar	33892256
Adipoylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O[Si](C)(C)C	2051.7	Semi standard non polar	33892256
Adipoylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O)[Si](C)(C)C	2002.3	Semi standard non polar	33892256
Adipoylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CCCCC(=O)O)[Si](C)(C)C	2011.0	Semi standard non polar	33892256
Adipoylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2037.3	Semi standard non polar	33892256
Adipoylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2027.0	Standard non polar	33892256
Adipoylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2182.7	Standard polar	33892256
Adipoylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O	2218.0	Semi standard non polar	33892256
Adipoylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CCCCC(=O)O	2216.2	Semi standard non polar	33892256
Adipoylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CCCCC(=O)O	2195.1	Semi standard non polar	33892256
Adipoylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2502.8	Semi standard non polar	33892256
Adipoylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2502.1	Semi standard non polar	33892256
Adipoylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2496.7	Semi standard non polar	33892256
Adipoylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.6	Semi standard non polar	33892256
Adipoylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2611.3	Standard non polar	33892256
Adipoylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2553.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adipoylglycine 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 - Adipoylglycine 10V, Negative-QTOF	splash10-0udi-3490000000-001ce7648fe8c6e6e72b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoylglycine 20V, Negative-QTOF	splash10-00di-9400000000-160ae76994b9451a2c71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-937c604fdedad009c2e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoylglycine 10V, Positive-QTOF	splash10-0fbi-7960000000-a2f63211a297888a4f13	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoylglycine 20V, Positive-QTOF	splash10-0cgi-9200000000-4888c4396975ccd6e805	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-9042a239fe0b38e12253	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38666127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60941336

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

Not Available

Showing metabocard for Adipoylglycine (HMDB0240731)

MOL for HMDB0240731 (Adipoylglycine)

3D MOL for HMDB0240731 (Adipoylglycine)

3D SDF for HMDB0240731 (Adipoylglycine)

3D-SDF for HMDB0240731 (Adipoylglycine)

PDB for HMDB0240731 (Adipoylglycine)

3D PDB for HMDB0240731 (Adipoylglycine)

SMILES for HMDB0240731 (Adipoylglycine)

INCHI for HMDB0240731 (Adipoylglycine)

Structure for HMDB0240731 (Adipoylglycine)

3D Structure for HMDB0240731 (Adipoylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra