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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:41 UTC

Update Date

2023-02-21 17:19:22 UTC

HMDB ID

HMDB0029939

Secondary Accession Numbers

HMDB29939

Metabolite Identification

Common Name

6-Amino-9H-purine-9-propanoic acid

Description

6-Amino-9H-purine-9-propanoic acid, also known as 9-(2-carboxyethyl)adenine or 3-(9-adeninyl)propionic acid, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 6-Amino-9H-purine-9-propanoic acid.

Structure

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


  Mrv0541 02241214482D          

 15 16  0  0  0  0            999 V2000
    2.2651   -1.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8086    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029939

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

> <INCHI_KEY>
QXAYJKFBMWMARF-UHFFFAOYSA-N

> <FORMULA>
C8H9N5O2

> <MOLECULAR_WEIGHT>
207.1894

> <EXACT_MASS>
207.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.55190110334547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-amino-9H-purin-9-yl)propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.994161111305352

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.592644683394997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8090303157247045

> <JCHEM_PKA_STRONGEST_BASIC>
5.160210257596246

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
52.28

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-aminopurin-9-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.228  -3.020   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.868  -2.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.566  -1.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.056  -0.604   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.150  -1.660   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.302  -3.171   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.661  -3.624   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.472   0.150   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.566   1.359   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.056   0.906   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.150   1.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.661   1.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.870   2.114   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.718   3.624   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.228   1.509   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   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   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Amino-9H-purine-9-propanoate	Generator
9-(2-Carboxyethyl)adenine	HMDB
3-(9-Adeninyl)propionic acid	HMDB
3-(6-Amino-9H-purin-9-yl)propanoate	HMDB

Chemical Formula

C₈H₉N₅O₂

Average Molecular Weight

207.1894

Monoisotopic Molecular Weight

207.075624557

IUPAC Name

3-(6-amino-9H-purin-9-yl)propanoic acid

Traditional Name

3-(6-aminopurin-9-yl)propanoic acid

CAS Registry Number

4244-47-7

SMILES

NC1=NC=NC2=C1N=CN2CCC(O)=O

InChI Identifier

InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

InChI Key

QXAYJKFBMWMARF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029939)
Cytoplasm (HMDB: HMDB0029939)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029939)

Source

Endogenous

Endogenous (HMDB: HMDB0029939)

Plant

Plant (HMDB: HMDB0029939)

Exogenous

Food

Food (HMDB: HMDB0029939)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	277 - 278 °C	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	5.56 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.28 m³·mol⁻¹	ChemAxon
Polarizability	19.55 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	146.839	31661259
DarkChem	[M-H]-	143.169	31661259
DeepCCS	[M+H]+	138.97	30932474
DeepCCS	[M-H]-	135.965	30932474
DeepCCS	[M-2H]-	172.741	30932474
DeepCCS	[M+Na]+	148.279	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	144.5	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Amino-9H-purine-9-propanoic acid	NC1=NC=NC2=C1N=CN2CCC(O)=O	2879.9	Standard polar	33892256
6-Amino-9H-purine-9-propanoic acid	NC1=NC=NC2=C1N=CN2CCC(O)=O	1843.4	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid	NC1=NC=NC2=C1N=CN2CCC(O)=O	2156.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Amino-9H-purine-9-propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCN1C=NC2=C(N)N=CN=C21	2232.4	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,1TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O	2296.7	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C	2285.0	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C	2265.2	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C	2287.1	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C	2373.5	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2283.1	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2354.5	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N)N=CN=C21	2507.8	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O	2539.3	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C(C)(C)C	2682.9	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C(C)(C)C	2725.8	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C(C)(C)C	2719.9	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C(C)(C)C	2813.5	Standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	2848.5	Semi standard non polar	33892256
6-Amino-9H-purine-9-propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3027.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08nj-1900000000-e9e98b5e794018f544ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3590000000-936b004b77df906c564d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic 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 - 6-Amino-9H-purine-9-propanoic acid 10V, Positive-QTOF	splash10-0a4l-0970000000-c9da99b0e1369601c968	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Positive-QTOF	splash10-000l-0910000000-50ff13ed808cc967405b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Positive-QTOF	splash10-052r-4900000000-e72519ae88e0bdd2d9a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Negative-QTOF	splash10-0a4i-0390000000-09e3f530cc0d6b77a877	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Negative-QTOF	splash10-001i-0910000000-2b49fd58a6b589afbcd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Negative-QTOF	splash10-053r-2900000000-5fa94e8c187eefddb723	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Negative-QTOF	splash10-001i-0900000000-0721192934f790a050fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Negative-QTOF	splash10-001i-0900000000-e210ce5380bd6fea160e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Negative-QTOF	splash10-0a59-2900000000-54c2744f506c39ed0431	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Positive-QTOF	splash10-0a4i-0290000000-a03267ffb4d3934f17a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Positive-QTOF	splash10-000i-0920000000-642018f8dc64895ecd97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Positive-QTOF	splash10-066r-1900000000-6250865ea0d0e3c793f9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001210

KNApSAcK ID

C00054877

Chemspider ID

223969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

255450

PDB ID

Not Available

ChEBI ID

681033

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Amino-9H-purine-9-propanoic acid (HMDB0029939)

MOL for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

3D MOL for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

3D SDF for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

3D-SDF for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

PDB for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

3D PDB for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

SMILES for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

INCHI for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

Structure for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

3D Structure for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra