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Showing metabocard for 9-Methyladenine (HMDB0240713)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:20 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240713
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-Methyladenine
Description9-Methyladenine 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. 9-Methyladenine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 9-Methyladenine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240713 (9-Methyladenine)


  Mrv0541 05031423452D          

 11 12  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0240713 (9-Methyladenine)

HMDB0240713
     RDKit          3D
9-Methyladenine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8609    0.2623   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -0.2128    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.3418    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4793    0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.4307    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.0944    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.9131    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.0570   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.8354   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.4879   -0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.3540   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.5675   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.9300    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    0.8199   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -2.0590    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.4406    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.9533    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    2.7461   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0240713 (9-Methyladenine)


  Mrv0541 05031423452D          

 11 12  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240713

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)

> <INCHI_KEY>
WRXCXOUDSPTXNX-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.50598883846005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-9H-purin-6-amine

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.3073366643333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.597985179173122

> <JCHEM_PKA_STRONGEST_BASIC>
5.152719503475029

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
41.495999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-purin-6-amine, 9-methyl-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240713 (9-Methyladenine)

HMDB0240713
     RDKit          3D
9-Methyladenine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8609    0.2623   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -0.2128    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.3418    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4793    0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.4307    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.0944    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.9131    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.0570   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.8354   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.4879   -0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.3540   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.5675   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.9300    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    0.8199   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -2.0590    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.4406    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.9533    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    2.7461   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0240713 (9-Methyladenine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2    8    9                                                       
CONECT    3   10   11                                                       
CONECT    4    5    6   10                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4    9   11                                                  
CONECT    7    5                                                            
CONECT    8    2    5                                                       
CONECT    9    2    6                                                       
CONECT   10    3    4                                                       
CONECT   11    1    3    6                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0240713 (9-Methyladenine)

COMPND    HMDB0240713
HETATM    1  C1  UNL     1      -2.861   0.262  -0.382  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.548  -0.213   0.001  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.270  -1.342   0.681  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.046  -1.479   0.867  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.652  -0.431   0.304  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.996  -0.094   0.216  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.014  -0.913   0.775  1.00  0.00           N  
HETATM    8  N4  UNL     1       2.262   1.057  -0.435  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.300   1.835  -0.966  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.005   1.488  -0.867  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.349   0.354  -0.234  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.577  -0.567  -0.551  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.309   0.930   0.386  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.826   0.820  -1.357  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.991  -2.059   1.042  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.839  -0.441   1.199  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.999  -1.953   0.794  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.619   2.746  -1.472  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   11
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   16   17
CONECT    8    9    9
CONECT    9   10   18
CONECT   10   11   11
END
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SMILES for HMDB0240713 (9-Methyladenine)

CN1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0240713 (9-Methyladenine)

InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N9-MethyladenineChEBI
Chemical FormulaC6H7N5
Average Molecular Weight149.1533
Monoisotopic Molecular Weight149.070145249
IUPAC Name9-methyl-9H-purin-6-amine
Traditional Name9H-purin-6-amine, 9-methyl-
CAS Registry NumberNot Available
SMILES
CN1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
InChI KeyWRXCXOUDSPTXNX-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.12ALOGPS
logP-0.31ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)18.6ChemAxon
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability14.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-163.79230932474
DeepCCS[M+Na]+138.90930932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.332859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-130.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.62 minutes32390414
Predicted by Siyang on May 30, 20228.3642 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1108.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid297.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid268.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)172.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid571.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid100.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid658.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid165.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA273.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water90.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-MethyladenineCN1C=NC2=C(N)N=CN=C122145.1Standard polar33892256
9-MethyladenineCN1C=NC2=C(N)N=CN=C121736.4Standard non polar33892256
9-MethyladenineCN1C=NC2=C(N)N=CN=C121671.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C211870.9Semi standard non polar33892256
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C211812.1Standard non polar33892256
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C212927.9Standard polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C211867.8Semi standard non polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C211881.2Standard non polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C212529.5Standard polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C212108.8Semi standard non polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C211967.7Standard non polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C212981.9Standard polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212269.6Semi standard non polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212297.8Standard non polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212601.3Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69689
PDB IDNot Available
ChEBI ID40526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available