Hmdb loader

Showing metabocard for Aminochrome o-semiquinone (HMDB0060279)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:15:34 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060279
Secondary Accession Numbers
  • HMDB60279
Metabolite Identification
Common NameAminochrome o-semiquinone
DescriptionAminochrome o-semiquinone belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Aminochrome o-semiquinone is a moderately basic compound (based on its pKa). These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Structure
Data?1563866038
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060279 (Aminochrome o-semiquinone)


  Mrv0541 05091314152D          

 11 12  0  0  0  0            999 V2000
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    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
    3.3523   -0.2854    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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  RAD  1  10   2
M  END
Download

3D MOL for HMDB0060279 (Aminochrome o-semiquinone)

HMDB0060279
     RDKit          3D
Aminochrome o-semiquinone
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6457    2.3893   -0.8006 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7345    1.3602   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.6006   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    0.5585   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -0.6993    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.9097    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    0.0966   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -0.1304   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.5331    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -0.6885    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    0.5659   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    2.5861   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9239    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.0510   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.5814    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -1.1174    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.4643    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.4526   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    1.4891    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 11  4  1  0
  3 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
M  RAD  1   1   2
M  END
Download

3D SDF for HMDB0060279 (Aminochrome o-semiquinone)


  Mrv0541 05091314152D          

 11 12  0  0  0  0            999 V2000
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    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
    3.3523   -0.2854    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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  RAD  1  10   2
M  END
> <DATABASE_ID>
HMDB0060279

> <DATABASE_NAME>
hmdb

> <SMILES>
[O]C1=C(O)C=C2NCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9,11H,1-2H2

> <INCHI_KEY>
SUOKBNMHVMNQDG-UHFFFAOYSA-N

> <FORMULA>
C8H8NO2

> <MOLECULAR_WEIGHT>
150.1546

> <EXACT_MASS>
150.055503505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.04674552608463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8733999999999997

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.035514255721406

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.436248772508147

> <JCHEM_PKA_STRONGEST_BASIC>
2.323066399408036

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
54.0735

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosine(.)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060279 (Aminochrome o-semiquinone)

HMDB0060279
     RDKit          3D
Aminochrome o-semiquinone
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6457    2.3893   -0.8006 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7345    1.3602   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.6006   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    0.5585   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -0.6993    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.9097    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    0.0966   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -0.1304   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.5331    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -0.6885    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    0.5659   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    2.5861   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9239    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.0510   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.5814    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -1.1174    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.4643    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.4526   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    1.4891    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 11  4  1  0
  3 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
M  RAD  1   1   2
M  END
Download

PDB for HMDB0060279 (Aminochrome o-semiquinone)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1    3    6                                                  
CONECT    6    4    5    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    2    6                                                       
CONECT   10    7                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0060279 (Aminochrome o-semiquinone)

COMPND    HMDB0060279
HETATM    1  O1  UNL     1       2.646   2.389  -0.801  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.734   1.360  -0.494  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.389   1.601  -0.481  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.497   0.558  -0.172  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.051  -0.699   0.119  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.338  -0.910   0.096  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.205   0.097  -0.203  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.588  -0.130  -0.221  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.150  -1.533   0.387  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.303  -0.689   0.642  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.978   0.566  -0.094  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.008   2.586  -0.706  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.673  -1.924   0.331  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.952  -1.051  -0.011  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.124  -2.581   0.398  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.245  -1.117   0.255  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.436  -0.464   1.712  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.374   0.453  -1.141  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.361   1.489   0.383  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   11
CONECT    5    6    9
CONECT    6    7    7   13
CONECT    7    8
CONECT    8   14
CONECT    9   10   15
CONECT   10   11   16   17
CONECT   11   18   19
END
Download

SMILES for HMDB0060279 (Aminochrome o-semiquinone)

[O]C1=C(O)C=C2NCCC2=C1
Download

INCHI for HMDB0060279 (Aminochrome o-semiquinone)

InChI=1S/C8H8NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9,11H,1-2H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H8NO2
Average Molecular Weight150.1546
Monoisotopic Molecular Weight150.055503505
IUPAC Nameol
Traditional Nametyrosine(.)
CAS Registry NumberNot Available
SMILES
[O]C1=C(O)C=C2NCCC2=C1
InChI Identifier
InChI=1S/C8H8NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9,11H,1-2H2
InChI KeySUOKBNMHVMNQDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility17.5 g/LALOGPS
logP1.36ALOGPS
logP0.87ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)2.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.64131661259
DarkChem[M-H]-126.37931661259
DeepCCS[M+H]+136.14130932474
DeepCCS[M-H]-133.30130932474
DeepCCS[M-2H]-169.40430932474
DeepCCS[M+Na]+144.63630932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-130.232859911

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, 2022.2.23 minutes32390414
Predicted by Siyang on May 30, 202210.3213 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1036.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid325.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid105.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid398.7 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 Acid382.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)204.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid764.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid259.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid919.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA346.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water157.8 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminochrome o-semiquinone,1TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1[O])CCN21723.2Semi standard non polar33892256
Aminochrome o-semiquinone,1TMS,isomer #2C[Si](C)(C)N1CCC2=CC([O])=C(O)C=C211807.4Semi standard non polar33892256
Aminochrome o-semiquinone,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C1820.9Semi standard non polar33892256
Aminochrome o-semiquinone,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C1793.8Standard non polar33892256
Aminochrome o-semiquinone,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C1908.5Standard polar33892256
Aminochrome o-semiquinone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])CCN21969.1Semi standard non polar33892256
Aminochrome o-semiquinone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCC2=CC([O])=C(O)C=C212068.0Semi standard non polar33892256
Aminochrome o-semiquinone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C(C)(C)C2321.4Semi standard non polar33892256
Aminochrome o-semiquinone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C(C)(C)C2284.7Standard non polar33892256
Aminochrome o-semiquinone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])CCN2[Si](C)(C)C(C)(C)C2215.4Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE5277
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]