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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:04:31 UTC

Update Date

2021-09-26 22:56:31 UTC

HMDB ID

HMDB0247058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Fluoro-DL-tryptophan

Description

6-Fluoro-DL-tryptophan belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 6-Fluoro-DL-tryptophan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-fluoro-dl-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Fluoro-DL-tryptophan 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

  Mrv1652309112102042D          

 16 17  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247058

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)

> <INCHI_KEY>
YMEXGEAJNZRQEH-UHFFFAOYSA-N

> <FORMULA>
C11H11FN2O2

> <MOLECULAR_WEIGHT>
222.219

> <EXACT_MASS>
222.080455765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.343148674018327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.9433225246738163

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.742969858088383

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1251691687318823

> <JCHEM_PKA_STRONGEST_BASIC>
9.39852302153095

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.419200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluorotryptophan

> <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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       5.198   4.383   0.000  0.00  0.00           F+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.841  -3.621   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.696  -2.797   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.793  -0.692   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0247058
HETATM    1  N1  UNL     1       2.329  -0.813  -0.854  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.012   0.425  -0.181  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.204   0.172   1.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.068  -0.507   0.782  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.361  -1.834   0.992  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.632  -2.094   0.598  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.165  -0.946   0.134  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.416  -0.673  -0.379  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.711   0.610  -0.790  1.00  0.00           C  
HETATM   10  F1  UNL     1      -4.957   0.838  -1.290  1.00  0.00           F  
HETATM   11  C8  UNL     1      -2.793   1.629  -0.702  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.554   1.308  -0.182  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.211   0.045   0.241  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.287   1.056   0.248  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.221   2.157   0.860  1.00  0.00           O  
HETATM   16  O2  UNL     1       4.505   0.449  -0.020  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.195  -1.650  -0.231  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.287  -0.761  -1.264  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.511   1.159  -0.847  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.027   1.150   1.573  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.840  -0.423   1.771  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.292  -2.579   1.402  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.086  -3.022   0.656  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.170  -1.442  -0.468  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.081   2.614  -1.040  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.806   2.088  -0.099  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.301   1.045  -0.176  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5    5   13
CONECT    5    6   22
CONECT    6    7   23
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   11   11
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   14   15   15   16
CONECT   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Fluorotryptophan	HMDB
6-Fluorotryptophan, (DL)-isomer	HMDB
6-Fluorotryptophan, (L)-isomer	HMDB

Chemical Formula

C₁₁H₁₁FN₂O₂

Average Molecular Weight

222.219

Monoisotopic Molecular Weight

222.080455765

IUPAC Name

2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid

Traditional Name

6-fluorotryptophan

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O

InChI Identifier

InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)

InChI Key

YMEXGEAJNZRQEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Aralkylamine
Aryl fluoride
Aryl halide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-1	ALOGPS
logP	-0.94	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.42 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.053	30932474
DeepCCS	[M-H]-	141.696	30932474
DeepCCS	[M-2H]-	176.211	30932474
DeepCCS	[M+Na]+	151.672	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Fluoro-DL-tryptophan	NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O	3303.7	Standard polar	33892256
6-Fluoro-DL-tryptophan	NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O	2015.6	Standard non polar	33892256
6-Fluoro-DL-tryptophan	NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O	2267.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Fluoro-DL-tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2157.9	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2139.1	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2513.8	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12	2182.8	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12	2115.3	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12	2630.0	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2318.6	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2245.2	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2714.2	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2203.3	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2184.0	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2651.3	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2332.4	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2286.7	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2429.5	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2194.0	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2208.4	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C	2393.8	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2386.8	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2320.7	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C	2553.0	Standard polar	33892256
6-Fluoro-DL-tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2419.8	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2356.6	Standard non polar	33892256
6-Fluoro-DL-tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2361.3	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2630.2	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2576.1	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2723.9	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12	2660.5	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12	2537.8	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12	2784.7	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2809.8	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2655.8	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2825.6	Standard polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2689.7	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2592.8	Standard non polar	33892256
6-Fluoro-DL-tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O	2815.5	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.1	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.4	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2854.6	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2821.4	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2709.4	Standard polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3066.3	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2880.4	Standard non polar	33892256
6-Fluoro-DL-tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2784.4	Standard polar	33892256
6-Fluoro-DL-tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.9	Semi standard non polar	33892256
6-Fluoro-DL-tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.2	Standard non polar	33892256
6-Fluoro-DL-tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2732.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-6920000000-b19d5a15df58148b2ecc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Negative-QTOF	splash10-001i-0900000000-49793ec781d886097237	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Negative-QTOF	splash10-001i-0900000000-ab8e52e71ff3664c3421	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Negative-QTOF	splash10-00di-0980000000-f4bada1f7d26aefdcd20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Positive-QTOF	splash10-03dr-0900000000-403b3854adb2c13fc0f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Positive-QTOF	splash10-0a4r-0900000000-861620b0e11f138534c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Positive-QTOF	splash10-08fr-0960000000-fc88c5742080c96031db	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Negative-QTOF	splash10-0089-0970000000-c6ae15fdd02d2151ef3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Negative-QTOF	splash10-001i-3900000000-98f56cbd9b77f9173e1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Negative-QTOF	splash10-001i-2900000000-dae87a1d3ff36d82593c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Positive-QTOF	splash10-076r-0690000000-85114ed7a6e9f61d7c10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Positive-QTOF	splash10-03di-0900000000-7dea04c1f4ab549f66a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Positive-QTOF	splash10-03di-0900000000-65318b069e96e62dda27	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H 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	¹³C NMR Spectrum (1D, 400 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	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	¹H NMR Spectrum (1D, 600 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	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	¹H NMR Spectrum (1D, 800 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, 900 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

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

85660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94937

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-Fluoro-DL-tryptophan (HMDB0247058)

MOL for HMDB0247058 (6-Fluoro-DL-tryptophan)

3D MOL for HMDB0247058 (6-Fluoro-DL-tryptophan)

3D SDF for HMDB0247058 (6-Fluoro-DL-tryptophan)

3D-SDF for HMDB0247058 (6-Fluoro-DL-tryptophan)

PDB for HMDB0247058 (6-Fluoro-DL-tryptophan)

3D PDB for HMDB0247058 (6-Fluoro-DL-tryptophan)

SMILES for HMDB0247058 (6-Fluoro-DL-tryptophan)

INCHI for HMDB0247058 (6-Fluoro-DL-tryptophan)

Structure for HMDB0247058 (6-Fluoro-DL-tryptophan)

3D Structure for HMDB0247058 (6-Fluoro-DL-tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra