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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:36 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029928

Secondary Accession Numbers

HMDB29928

Metabolite Identification

Common Name

Deoxyeritadenine

Description

Deoxyeritadenine 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 very few articles have been published on Deoxyeritadenine.

Structure

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


  Mrv0541 05061304552D          

 17 18  0  0  0  0            999 V2000
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029928

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)

> <INCHI_KEY>
NWPWVFAEENVVJM-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.335672577906458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.941418382811604

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.232423479974749

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3938983418874633

> <JCHEM_PKA_STRONGEST_BASIC>
5.145058940286872

> <JCHEM_POLAR_SURFACE_AREA>
127.15000000000002

> <JCHEM_REFRACTIVITY>
58.483599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.099   6.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234   7.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.957   8.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.729   4.894   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.433   7.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.005   5.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.512   6.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.975   7.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.767   6.425   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.542   5.083   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -5.988   7.692   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -3.451   8.516   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.235   4.574   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.568   6.425   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       2.433   8.735   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.100   7.195   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.767   4.885   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   14                                                       
CONECT    3   11   12                                                       
CONECT    4   13   14                                                       
CONECT    5    1    9   15                                                  
CONECT    6    7    8   13                                                  
CONECT    7    6   10   11                                                  
CONECT    8    6   12   14                                                  
CONECT    9    5   16   17                                                  
CONECT   10    7                                                            
CONECT   11    3    7                                                       
CONECT   12    3    8                                                       
CONECT   13    4    6                                                       
CONECT   14    2    4    8                                                  
CONECT   15    5                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0029928
HETATM    1  N1  UNL     1      -4.387  -0.585  -1.203  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.368   0.272  -0.761  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.365   1.583  -1.042  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.410   2.440  -0.640  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.393   1.967   0.087  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.352   0.648   0.396  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.324  -0.241  -0.009  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.986  -1.449   0.459  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.835  -1.363   1.147  1.00  0.00           C  
HETATM   10  N5  UNL     1      -0.436  -0.070   1.114  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.727   0.535   1.698  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.925   0.549   0.799  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.366  -0.828   0.385  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.708  -1.617   1.472  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.564  -0.671  -0.479  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.650  -1.201  -0.184  1.00  0.00           O  
HETATM   17  O3  UNL     1       3.515   0.078  -1.651  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.544  -0.702  -2.232  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.010  -1.122  -0.558  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.480   3.509  -0.913  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.274  -2.136   1.658  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.999   0.044   2.657  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.477   1.581   1.961  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.750   1.156  -0.095  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.760   1.009   1.360  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.555  -1.362  -0.155  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.861  -2.537   1.114  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.306   0.513  -2.072  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   20
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   13   24   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   16   17
CONECT   17   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(6-Amino-9H-purin-9-yl)-2-hydroxybutanoate	HMDB

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.2153

Monoisotopic Molecular Weight

237.086189243

IUPAC Name

4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid

Traditional Name

4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid

CAS Registry Number

31701-90-3

SMILES

NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)

InChI Key

NWPWVFAEENVVJM-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
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Primary amine
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Alcohol
Amine
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029928)
Cytoplasm (HMDB: HMDB0029928)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029928)

Source

Endogenous

Endogenous (HMDB: HMDB0029928)

Plant

Plant (HMDB: HMDB0029928)

Exogenous

Food

Food (HMDB: HMDB0029928)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 271 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	33690 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.32 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.48 m³·mol⁻¹	ChemAxon
Polarizability	22.34 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]+	152.797	31661259
DarkChem	[M-H]-	147.976	31661259
DeepCCS	[M+H]+	150.087	30932474
DeepCCS	[M-H]-	147.692	30932474
DeepCCS	[M-2H]-	180.976	30932474
DeepCCS	[M+Na]+	156.127	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyeritadenine	NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1	3088.0	Standard polar	33892256
Deoxyeritadenine	NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1	2093.6	Standard non polar	33892256
Deoxyeritadenine	NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1	2474.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxyeritadenine,1TMS,isomer #1	C[Si](C)(C)OC(CCN1C=NC2=C(N)N=CN=C21)C(=O)O	2485.8	Semi standard non polar	33892256
Deoxyeritadenine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N)N=CN=C21	2458.8	Semi standard non polar	33892256
Deoxyeritadenine,1TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O)C(=O)O	2598.1	Semi standard non polar	33892256
Deoxyeritadenine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	2426.2	Semi standard non polar	33892256
Deoxyeritadenine,2TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C)C(=O)O	2506.4	Semi standard non polar	33892256
Deoxyeritadenine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O)C(=O)O[Si](C)(C)C	2451.9	Semi standard non polar	33892256
Deoxyeritadenine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(O)C(=O)O)[Si](C)(C)C	2542.1	Semi standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2453.1	Semi standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2439.6	Standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #2	C[Si](C)(C)OC(CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)C(=O)O	2486.0	Semi standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #2	C[Si](C)(C)OC(CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)C(=O)O	2539.5	Standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2431.7	Semi standard non polar	33892256
Deoxyeritadenine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2475.6	Standard non polar	33892256
Deoxyeritadenine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2469.4	Semi standard non polar	33892256
Deoxyeritadenine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2534.7	Standard non polar	33892256
Deoxyeritadenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN1C=NC2=C(N)N=CN=C21)C(=O)O	2766.4	Semi standard non polar	33892256
Deoxyeritadenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N)N=CN=C21	2717.9	Semi standard non polar	33892256
Deoxyeritadenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O)C(=O)O	2846.1	Semi standard non polar	33892256
Deoxyeritadenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C(C)(C)C	2886.2	Semi standard non polar	33892256
Deoxyeritadenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C(C)(C)C)C(=O)O	2939.8	Semi standard non polar	33892256
Deoxyeritadenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O)C(=O)O[Si](C)(C)C(C)(C)C	2876.3	Semi standard non polar	33892256
Deoxyeritadenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	2987.8	Semi standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3048.3	Semi standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3130.4	Standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)C(=O)O	3100.2	Semi standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)C(=O)O	3192.1	Standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3044.3	Semi standard non polar	33892256
Deoxyeritadenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3154.5	Standard non polar	33892256
Deoxyeritadenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3215.2	Semi standard non polar	33892256
Deoxyeritadenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3389.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyeritadenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-3920000000-7cf2c8f791f25b104116	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyeritadenine GC-MS (2 TMS) - 70eV, Positive	splash10-00rl-7159000000-e4ab661ae48a42b683c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyeritadenine 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 - Deoxyeritadenine 10V, Positive-QTOF	splash10-00dr-0390000000-43e8fbc4a980eb675087	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 20V, Positive-QTOF	splash10-000i-0930000000-860f402f4894bacb2a57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 40V, Positive-QTOF	splash10-000i-3900000000-c69840c03e5fb34c7d23	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 10V, Negative-QTOF	splash10-000i-1390000000-fb184810b322cf47c025	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 20V, Negative-QTOF	splash10-001i-0920000000-9bc7540ae362bf1c4b12	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 40V, Negative-QTOF	splash10-053r-2900000000-195d39096276fb9d2df9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 10V, Negative-QTOF	splash10-001i-0900000000-f69382028826abe57580	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 20V, Negative-QTOF	splash10-001i-0900000000-d0e295318965c58f8da1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 40V, Negative-QTOF	splash10-0a4i-1900000000-a5ac70a1453fcc07ecbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 10V, Positive-QTOF	splash10-000i-0090000000-b95720eff94fff87d02a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 20V, Positive-QTOF	splash10-000i-0790000000-671a39d9a36fa31c23db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyeritadenine 40V, Positive-QTOF	splash10-000i-1900000000-56d1184607bf7c768c9e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB001187

KNApSAcK ID

C00054304

Chemspider ID

4476756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318134

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812311

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 Deoxyeritadenine (HMDB0029928)

MOL for HMDB0029928 (Deoxyeritadenine)

3D MOL for HMDB0029928 (Deoxyeritadenine)

3D SDF for HMDB0029928 (Deoxyeritadenine)

3D-SDF for HMDB0029928 (Deoxyeritadenine)

PDB for HMDB0029928 (Deoxyeritadenine)

3D PDB for HMDB0029928 (Deoxyeritadenine)

SMILES for HMDB0029928 (Deoxyeritadenine)

INCHI for HMDB0029928 (Deoxyeritadenine)

Structure for HMDB0029928 (Deoxyeritadenine)

3D Structure for HMDB0029928 (Deoxyeritadenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra