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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:50:55 UTC

Update Date

2020-02-26 21:38:20 UTC

HMDB ID

HMDB0013204

Secondary Accession Numbers

HMDB13204

Metabolite Identification

Common Name

6-Succinoaminopurine

Description

6-Succinoaminopurine belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review very few articles have been published on 6-Succinoaminopurine.

Structure

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

  Mrv1652303102016502D          

 17 18  0  0  0  0            999 V2000
    9.3522   -8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -8.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -9.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -8.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -8.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -8.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -9.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -7.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -7.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -4.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013204

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)

> <INCHI_KEY>
PQBHLXAMWLYHTB-UHFFFAOYSA-N

> <FORMULA>
C9H9N5O3

> <MOLECULAR_WEIGHT>
235.1995

> <EXACT_MASS>
235.070539179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.645777763190196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8022509588751967

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784912939167882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7660361616182723

> <JCHEM_PKA_STRONGEST_BASIC>
2.079911078695008

> <JCHEM_POLAR_SURFACE_AREA>
120.86000000000001

> <JCHEM_REFRACTIVITY>
59.275400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      17.457 -15.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.457 -17.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.124 -15.177   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      16.124 -18.257   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      14.790 -15.947   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.790 -17.487   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.922 -15.471   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.827 -16.717   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.922 -17.963   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      16.124 -13.637   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.790 -12.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.790 -11.327   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.456 -10.557   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.456 -13.637   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.456  -9.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.122  -8.247   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.790  -8.247   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   10                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   11                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0013204
HETATM    1  O1  UNL     1      -5.124   0.330  -0.826  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.636  -0.260   0.171  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.289  -1.385   0.637  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.398   0.312   0.753  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.236  -0.248  -0.025  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.936   0.252   0.462  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.955   1.039   1.445  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.299  -0.117  -0.127  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.535   0.366   0.334  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.598   1.223   1.366  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.798   1.699   1.809  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.955   1.340   1.243  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.935   0.489   0.213  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.925  -0.024  -0.517  1.00  0.00           N  
HETATM   15  C8  UNL     1       4.367  -0.836  -1.437  1.00  0.00           C  
HETATM   16  N5  UNL     1       3.032  -0.830  -1.280  1.00  0.00           N  
HETATM   17  C9  UNL     1       2.715  -0.013  -0.257  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.604  -2.152   0.063  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.424   1.422   0.727  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.356   0.032   1.819  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.250  -1.364   0.161  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.363  -0.129  -1.115  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.282  -0.769  -0.937  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.852   2.397   2.650  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.936  -1.399  -2.179  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.343  -1.375  -1.860  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9   23
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14   17   17
CONECT   14   15   15
CONECT   15   16   25
CONECT   16   17   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenylsuccinate	HMDB
Adenylsuccinic acid	HMDB
Succinoadenin	HMDB
Succinoadenine	HMDB
3-[(9H-Purin-6-yl)-C-hydroxycarbonimidoyl]propanoate	Generator

Chemical Formula

C₉H₉N₅O₃

Average Molecular Weight

235.1995

Monoisotopic Molecular Weight

235.070539179

IUPAC Name

3-[(7H-purin-6-yl)carbamoyl]propanoic acid

Traditional Name

3-[(7H-purin-6-yl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1

InChI Identifier

InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)

InChI Key

PQBHLXAMWLYHTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
N-arylamide
Fatty amide
Pyrimidine
Imidolactam
Fatty acyl
Heteroaromatic compound
Imidazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013204)

Process

Not Available

Role

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	0.57 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-0.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.28 m³·mol⁻¹	ChemAxon
Polarizability	21.65 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]+	152.994	31661259
DarkChem	[M-H]-	148.855	31661259
DeepCCS	[M+H]+	143.221	30932474
DeepCCS	[M-H]-	140.855	30932474
DeepCCS	[M-2H]-	174.698	30932474
DeepCCS	[M+Na]+	149.466	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	147.6	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Succinoaminopurine	OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1	3062.4	Standard polar	33892256
6-Succinoaminopurine	OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1	2277.9	Standard non polar	33892256
6-Succinoaminopurine	OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1	2534.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Succinoaminopurine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1[NH]C=N2	2549.1	Semi standard non polar	33892256
6-Succinoaminopurine,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1[NH]C=N2	2502.2	Semi standard non polar	33892256
6-Succinoaminopurine,1TMS,isomer #3	C[Si](C)(C)N1C=NC2=NC=NC(NC(=O)CCC(=O)O)=C21	2654.0	Semi standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	2443.2	Semi standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	2419.2	Standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	3593.8	Standard polar	33892256
6-Succinoaminopurine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C)C=N2	2609.9	Semi standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C)C=N2	2343.7	Standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C)C=N2	3791.9	Standard polar	33892256
6-Succinoaminopurine,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C)C=N2	2528.4	Semi standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C)C=N2	2442.8	Standard non polar	33892256
6-Succinoaminopurine,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C)C=N2	3547.3	Standard polar	33892256
6-Succinoaminopurine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	2498.2	Semi standard non polar	33892256
6-Succinoaminopurine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	2401.5	Standard non polar	33892256
6-Succinoaminopurine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	3200.3	Standard polar	33892256
6-Succinoaminopurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1[NH]C=N2	2806.7	Semi standard non polar	33892256
6-Succinoaminopurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1[NH]C=N2	2731.8	Semi standard non polar	33892256
6-Succinoaminopurine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NC(=O)CCC(=O)O)=C21	2888.7	Semi standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	2857.7	Semi standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	2833.0	Standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	3560.8	Standard polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	3030.3	Semi standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	2757.2	Standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	3769.2	Standard polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	2950.9	Semi standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	2819.8	Standard non polar	33892256
6-Succinoaminopurine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2	3521.7	Standard polar	33892256
6-Succinoaminopurine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3091.2	Semi standard non polar	33892256
6-Succinoaminopurine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	2979.7	Standard non polar	33892256
6-Succinoaminopurine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3328.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Succinoaminopurine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-4930000000-62c45c595c0fe5502ffd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Succinoaminopurine GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-5390000000-843e759c22f29169aa25	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Succinoaminopurine 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-Succinoaminopurine 10V, Positive-QTOF	splash10-000i-0950000000-b58bbc7680340da4ae96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 20V, Positive-QTOF	splash10-000i-0900000000-6c6bc15a7c84c57d5df2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 40V, Positive-QTOF	splash10-05n0-4900000000-139e1d0325ec66ac6b78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 10V, Negative-QTOF	splash10-001i-0390000000-613b5d63df365560f265	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 20V, Negative-QTOF	splash10-001i-0950000000-d995116d75d0c96a08c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 40V, Negative-QTOF	splash10-0a59-3900000000-07abfd81761d769251e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 10V, Negative-QTOF	splash10-001i-0980000000-37e0a259bf659a202876	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 20V, Negative-QTOF	splash10-08gl-2900000000-ad6f2b1978d66274b25a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 40V, Negative-QTOF	splash10-0a59-3900000000-78f794c7ac9de6dd8e16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 10V, Positive-QTOF	splash10-000i-0790000000-f13b4e6d84c8bcd139a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 20V, Positive-QTOF	splash10-000i-0950000000-64fb7f38242b1227fb62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Succinoaminopurine 40V, Positive-QTOF	splash10-0a4i-2900000000-472f1d28b8fe763f7510	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

Biological Properties

Cellular Locations

Not Available

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

FDB029330

KNApSAcK ID

Not Available

Chemspider ID

11979132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18877593

PDB ID

Not Available

ChEBI ID

172476

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 6-Succinoaminopurine (HMDB0013204)

MOL for HMDB0013204 (6-Succinoaminopurine)

3D MOL for HMDB0013204 (6-Succinoaminopurine)

3D SDF for HMDB0013204 (6-Succinoaminopurine)

3D-SDF for HMDB0013204 (6-Succinoaminopurine)

PDB for HMDB0013204 (6-Succinoaminopurine)

3D PDB for HMDB0013204 (6-Succinoaminopurine)

SMILES for HMDB0013204 (6-Succinoaminopurine)

INCHI for HMDB0013204 (6-Succinoaminopurine)

Structure for HMDB0013204 (6-Succinoaminopurine)

3D Structure for HMDB0013204 (6-Succinoaminopurine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra