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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:52:27 UTC

Update Date

2021-09-26 22:50:47 UTC

HMDB ID

HMDB0243625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

Description

(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol, also known as 6-abo CPD or 6-amino-2,3-dihydro-3-hydroxymethyl-1,4-benzoxazine, belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). Based on a literature review very few articles have been published on (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6-amino-3,4-dihydro-2h-1,4-benzoxazin-3-yl)methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 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

  Mrv1652309102122522D          

 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
   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    2.1434   -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
    2.8579   -1.6500    0.0000 N   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
   -1.4289   -2.4750    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243625

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(OCC(CO)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-6-1-2-9-8(3-6)11-7(4-12)5-13-9/h1-3,7,11-12H,4-5,10H2

> <INCHI_KEY>
QULMQWMDJWXOMS-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.207

> <EXACT_MASS>
180.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.730568334200434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.34243316166666654

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.638825792045687

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.033589498778891

> <JCHEM_PKA_STRONGEST_BASIC>
5.48179805651491

> <JCHEM_POLAR_SURFACE_AREA>
67.51

> <JCHEM_REFRACTIVITY>
51.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-ABO CPD	HMDB
6-Amino-2,3-dihydro-3-hydroxymethyl-1,4-benzoxazine	HMDB

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.207

Monoisotopic Molecular Weight

180.089877634

IUPAC Name

(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

Traditional Name

(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

CAS Registry Number

Not Available

SMILES

NC1=CC2=C(OCC(CO)N2)C=C1

InChI Identifier

InChI=1S/C9H12N2O2/c10-6-1-2-9-8(3-6)11-7(4-12)5-13-9/h1-3,7,11-12H,4-5,10H2

InChI Key

QULMQWMDJWXOMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Not Available

Direct Parent

Benzoxazines

Alternative Parents

Substituents

Benzomorpholine
Benzoxazine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Oxazinane
Benzenoid
1,2-aminoalcohol
Secondary amine
Oxacycle
Ether
Azacycle
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.48	ALOGPS
logP	-0.34	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	67.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.41 m³·mol⁻¹	ChemAxon
Polarizability	18.73 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]+	144.24	30932474
DeepCCS	[M-H]-	141.314	30932474
DeepCCS	[M-2H]-	177.888	30932474
DeepCCS	[M+Na]+	153.426	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol	NC1=CC2=C(OCC(CO)N2)C=C1	2942.9	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol	NC1=CC2=C(OCC(CO)N2)C=C1	1868.5	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol	NC1=CC2=C(OCC(CO)N2)C=C1	1996.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)NC2=C1	2112.9	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)NC2=C1	2007.9	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)NC2=C1	2753.8	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #2	C[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C	1988.0	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #2	C[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C	2000.6	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #2	C[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C	2579.1	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C	2133.3	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C	2091.7	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C	2921.2	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C)C2=C1	2107.2	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C)C2=C1	2062.2	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C)C2=C1	2574.7	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1	2137.9	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1	2192.2	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1	2588.7	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2128.9	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2130.3	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2380.4	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #3	C[Si](C)(C)N1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2OCC1CO	2072.6	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #3	C[Si](C)(C)N1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2OCC1CO	2235.2	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TMS,isomer #3	C[Si](C)(C)N1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2OCC1CO	2470.0	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1[Si](C)(C)C	2130.7	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1[Si](C)(C)C	2265.3	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TMS,isomer #1	C[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N1[Si](C)(C)C	2302.5	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)NC2=C1	2576.8	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)NC2=C1	2493.9	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)NC2=C1	2919.2	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C(C)(C)C	2468.3	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C(C)(C)C	2491.8	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N)C=C2N1[Si](C)(C)C(C)(C)C	2736.8	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C(C)(C)C	2612.1	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C(C)(C)C	2554.7	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C2OCC(CO)NC2=C1)[Si](C)(C)C(C)(C)C	2982.8	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C(C)(C)C)C2=C1	2550.1	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C(C)(C)C)C2=C1	2548.3	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO)N([Si](C)(C)C(C)(C)C)C2=C1	2768.9	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1	2762.2	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1	2900.5	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1	2836.1	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2766.6	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2833.7	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2OCC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2716.5	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2OCC1CO	2769.0	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2OCC1CO	2920.3	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2OCC1CO	2748.8	Standard polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	2969.6	Semi standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	3130.4	Standard non polar	33892256
(6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	2700.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0900000000-3d103cc62cd608ea13fb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol GC-MS (TBDMS_1_3) - 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-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 10V, Positive-QTOF	splash10-001i-0900000000-045fcbd7eb4e8bbb697a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 20V, Positive-QTOF	splash10-01q9-0900000000-c02d0234f624d983ada0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 40V, Positive-QTOF	splash10-0a4l-8900000000-3fbaed6339c1f921924f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 10V, Negative-QTOF	splash10-004i-0900000000-e46560eda0cf114b22e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 20V, Negative-QTOF	splash10-024j-0900000000-554ed8356f086f03bc03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol 40V, Negative-QTOF	splash10-00dl-4900000000-f739aebea20005cb181c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

23270635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25054598

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-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol (HMDB0243625)

MOL for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

3D MOL for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

3D SDF for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

3D-SDF for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

PDB for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

3D PDB for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

SMILES for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

INCHI for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

Structure for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

3D Structure for HMDB0243625 ((6-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra