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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:34 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030400

Secondary Accession Numbers

HMDB30400

Metabolite Identification

Common Name

L-4-Chlorotryptophan

Description

L-4-Chlorotryptophan 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. L-4-Chlorotryptophan has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make L-4-chlorotryptophan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-4-Chlorotryptophan.

Structure

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


  Mrv0541 05061305122D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030400

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)

> <INCHI_KEY>
NRTHKYABOMUPSC-UHFFFAOYSA-N

> <FORMULA>
C11H11ClN2O2

> <MOLECULAR_WEIGHT>
238.67

> <EXACT_MASS>
238.050905313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.18134164855975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.4819577192837419

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.826473185925924

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.137965151749883

> <JCHEM_PKA_STRONGEST_BASIC>
9.376614029065426

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
61.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.143   5.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.332   7.338   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.924   5.923   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0      -0.887   4.729   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.698   8.483   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    9                                                       
CONECT    4    6    8                                                       
CONECT    5    6   14                                                       
CONECT    6    4    5   10                                                  
CONECT    7    2   10   12                                                  
CONECT    8    4   11   13                                                  
CONECT    9    3   10   14                                                  
CONECT   10    6    7    9                                                  
CONECT   11    8   15   16                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    5    9                                                       
CONECT   15   11                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0030400
HETATM    1  N1  UNL     1       3.053  -1.613   0.737  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.044  -0.783   0.056  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.000  -0.493   1.101  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.119   0.339   0.594  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.231   1.733   0.715  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.350   2.145   0.104  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.004   1.085  -0.429  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.202   1.008  -1.143  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.662  -0.216  -1.570  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.909  -1.326  -1.268  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.724  -1.230  -0.559  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -0.792  -2.669  -0.152  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -1.240  -0.025  -0.122  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.736   0.481  -0.309  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.079   1.343  -0.941  1.00  0.00           O  
HETATM   16  O2  UNL     1       4.046   0.729   0.019  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.011  -1.314   0.543  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.845  -2.616   0.682  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.688  -1.307  -0.822  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.527   0.093   1.907  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.641  -1.409   1.614  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.510   2.316   1.236  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.702   3.124   0.025  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.764   1.904  -1.359  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.596  -0.311  -2.131  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.250  -2.304  -1.594  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.366   1.315   0.776  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   10   25
CONECT   10   11   26
CONECT   11   12   13   13
CONECT   14   15   15   16
CONECT   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-4-Chlorotryptophan	HMDB
2-Amino-3-(4-chloro-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₁H₁₁ClN₂O₂

Average Molecular Weight

238.67

Monoisotopic Molecular Weight

238.050905313

IUPAC Name

2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

CAS Registry Number

52448-14-3

SMILES

NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O

InChI Identifier

InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)

InChI Key

NRTHKYABOMUPSC-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 chloride
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
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030400)
Cytoplasm (HMDB: HMDB0030400)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030400)

Source

Endogenous

Endogenous (HMDB: HMDB0030400)

Plant

Fabaceae (HMDB: HMDB0030400)

Exogenous

Food

Food (HMDB: HMDB0030400)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

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
Water Solubility	0.61 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.48	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.14	ChemAxon
pKa (Strongest Basic)	9.38	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	61.01 m³·mol⁻¹	ChemAxon
Polarizability	23.18 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-2H]-	178.345	30932474
DeepCCS	[M+Na]+	153.924	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-4-Chlorotryptophan	NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O	3363.0	Standard polar	33892256
L-4-Chlorotryptophan	NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O	2128.9	Standard non polar	33892256
L-4-Chlorotryptophan	NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O	2534.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-4-Chlorotryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=CC(Cl)=C12	2365.8	Semi standard non polar	33892256
L-4-Chlorotryptophan,1TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O	2347.2	Semi standard non polar	33892256
L-4-Chlorotryptophan,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=C(Cl)C=CC=C21	2371.1	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2344.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2246.3	Standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12	2382.7	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12	2251.4	Standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2507.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2358.1	Standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O	2370.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O	2288.7	Standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC(Cl)=C12)N([Si](C)(C)C)[Si](C)(C)C	2495.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC(Cl)=C12)N([Si](C)(C)C)[Si](C)(C)C	2413.4	Standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2351.0	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2333.7	Standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2536.2	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2451.4	Standard non polar	33892256
L-4-Chlorotryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)N([Si](C)(C)C)[Si](C)(C)C	2566.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)N([Si](C)(C)C)[Si](C)(C)C	2484.4	Standard non polar	33892256
L-4-Chlorotryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=CC(Cl)=C12	2657.2	Semi standard non polar	33892256
L-4-Chlorotryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O	2620.8	Semi standard non polar	33892256
L-4-Chlorotryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=C(Cl)C=CC=C21	2652.4	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	2833.2	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	2726.8	Standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12	2872.8	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12	2684.7	Standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3003.7	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2790.0	Standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O	2849.3	Semi standard non polar	33892256
L-4-Chlorotryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O	2731.7	Standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC(Cl)=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3210.6	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC(Cl)=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.3	Standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	3025.9	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	2955.8	Standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3210.7	Semi standard non polar	33892256
L-4-Chlorotryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3006.4	Standard non polar	33892256
L-4-Chlorotryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.8	Semi standard non polar	33892256
L-4-Chlorotryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-4-Chlorotryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8920000000-09010aadd4856387045a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-4-Chlorotryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-0006-4910000000-8f35950521db532c4ad2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-4-Chlorotryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-4-Chlorotryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - L-4-Chlorotryptophan 10V, Positive-QTOF	splash10-000f-0960000000-7f685aa7590030a80fa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 20V, Positive-QTOF	splash10-0006-0910000000-21cc5e0ef61308a34627	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 40V, Positive-QTOF	splash10-03di-0900000000-26b8f9d5ff082b8f8cba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 10V, Negative-QTOF	splash10-000i-2190000000-7ed37e867c9fa070e33d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 20V, Negative-QTOF	splash10-00di-9650000000-494ea83992219f8b9e19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 40V, Negative-QTOF	splash10-00di-9600000000-fffc10e909a72be2085e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 10V, Positive-QTOF	splash10-00di-0190000000-e98f5f82386216a36a1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 20V, Positive-QTOF	splash10-0fbc-0930000000-3ea1089e5cf6b15bbe2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 40V, Positive-QTOF	splash10-004i-0900000000-30b019fdc4665810d760	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 10V, Negative-QTOF	splash10-000i-0090000000-539524ca9294b71cc0b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 20V, Negative-QTOF	splash10-0udi-4900000000-1885970c38ac1ffbd839	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-4-Chlorotryptophan 40V, Negative-QTOF	splash10-0ik9-1900000000-95c324747208d6704cbd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002256

KNApSAcK ID

Not Available

Chemspider ID

10498613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14048817

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-4-Chlorotryptophan (HMDB0030400)

MOL for HMDB0030400 (L-4-Chlorotryptophan)

3D MOL for HMDB0030400 (L-4-Chlorotryptophan)

3D SDF for HMDB0030400 (L-4-Chlorotryptophan)

3D-SDF for HMDB0030400 (L-4-Chlorotryptophan)

PDB for HMDB0030400 (L-4-Chlorotryptophan)

3D PDB for HMDB0030400 (L-4-Chlorotryptophan)

SMILES for HMDB0030400 (L-4-Chlorotryptophan)

INCHI for HMDB0030400 (L-4-Chlorotryptophan)

Structure for HMDB0030400 (L-4-Chlorotryptophan)

3D Structure for HMDB0030400 (L-4-Chlorotryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra