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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:12:12 UTC

Update Date

2021-09-26 22:58:05 UTC

HMDB ID

HMDB0248032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dihydroxy-2-aminotetralin

Description

6,7-Dihydroxy-2-aminotetralin, also known as 2-amino-6,7-dihydroxytetralin or 6,7-adtn, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a small amount of articles have been published on 6,7-Dihydroxy-2-aminotetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dihydroxy-2-aminotetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dihydroxy-2-aminotetralin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112103122D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248032

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCC2=CC(O)=C(O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h4-5,8,12-13H,1-3,11H2

> <INCHI_KEY>
ASXGAOFCKGHGMF-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.213353832111114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.6047680422237239

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.070838218918293

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.228885189855324

> <JCHEM_PKA_STRONGEST_BASIC>
9.475279849972438

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
50.82899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    6                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0248032
HETATM    1  N1  UNL     1      -3.367   0.405   0.756  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.154   0.715  -0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.106  -0.236  -1.157  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.030  -1.282  -1.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.282  -0.707  -0.668  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.446  -1.106  -1.283  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.648  -0.510  -0.870  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.791  -0.938  -1.511  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.673   0.438   0.113  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.844   1.028   0.526  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.462   0.816   0.715  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.270   0.253   0.332  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.006   0.623   0.938  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.222   0.782   0.287  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.274   0.696   1.746  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.257   1.762  -0.386  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.085  -0.715  -1.334  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.882   0.343  -2.086  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.361  -2.023  -0.283  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.894  -1.816  -2.001  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.457  -1.849  -2.059  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.718  -0.611  -1.330  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.706   0.757   0.096  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.490   1.565   1.489  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.271  -0.032   1.818  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.878   1.641   1.392  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   13   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   12
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   22
CONECT    9   10   11
CONECT   10   23
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene	HMDB
2-Amino-6,7-dihydroxytetralin	HMDB
6,7-ADTN	HMDB
ADTN hydrobromide	HMDB
ADTN hydrochloride	HMDB
ADTN, (R)-isomer	HMDB
ADTN, (S)-isomer	HMDB

Chemical Formula

C₁₀H₁₃NO₂

Average Molecular Weight

179.219

Monoisotopic Molecular Weight

179.094628663

IUPAC Name

6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol

Traditional Name

6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol

CAS Registry Number

Not Available

SMILES

NC1CCC2=CC(O)=C(O)C=C2C1

InChI Identifier

InChI=1S/C10H13NO2/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h4-5,8,12-13H,1-3,11H2

InChI Key

ASXGAOFCKGHGMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	0.1	ALOGPS
logP	0.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.83 m³·mol⁻¹	ChemAxon
Polarizability	19.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	140.94	30932474
DeepCCS	[M-H]-	138.127	30932474
DeepCCS	[M-2H]-	174.682	30932474
DeepCCS	[M+Na]+	150.134	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	142.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2467 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	568.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	260.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	661.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	648.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	153.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	739.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	568.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	453.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	271.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dihydroxy-2-aminotetralin	NC1CCC2=CC(O)=C(O)C=C2C1	3101.0	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin	NC1CCC2=CC(O)=C(O)C=C2C1	1908.8	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin	NC1CCC2=CC(O)=C(O)C=C2C1	2007.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #1	C[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C1	2042.2	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #1	C[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C1	2076.2	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #1	C[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C1	2214.8	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2177.8	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2188.2	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2374.1	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C2	2190.0	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C2	2182.3	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C2	2387.1	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2259.0	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2206.7	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)CC2	2214.6	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C1	2743.7	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C1	2764.9	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C1	2586.2	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	2891.5	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	2897.4	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	2654.8	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	2900.9	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	2901.2	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	2662.7	Standard polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	3153.5	Semi standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	3048.6	Standard non polar	33892256
6,7-Dihydroxy-2-aminotetralin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2	2624.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gy9-0900000000-38f2979460cab7f2db49	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-aminotetralin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 6,7-Dihydroxy-2-aminotetralin 10V, Positive-QTOF	splash10-001i-0900000000-0c8605d34067dc5c79d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-aminotetralin 20V, Positive-QTOF	splash10-01q9-0900000000-3cd3044848821879c77d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-aminotetralin 40V, Positive-QTOF	splash10-000b-4900000000-84555a3b766cae815aa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-aminotetralin 10V, Negative-QTOF	splash10-004i-0900000000-e9e4d0ba83478e578c42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-aminotetralin 20V, Negative-QTOF	splash10-004i-0900000000-8ddbd6318724a04b0403	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-aminotetralin 40V, Negative-QTOF	splash10-004i-0900000000-40e34df613e9ebe277a4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3153

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6,7-Dihydroxy-2-aminotetralin (HMDB0248032)

MOL for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

3D MOL for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

3D SDF for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

3D-SDF for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

PDB for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

3D PDB for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

SMILES for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

INCHI for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

Structure for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

3D Structure for HMDB0248032 (6,7-Dihydroxy-2-aminotetralin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra