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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:19:26 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0062793

Secondary Accession Numbers

HMDB62793

Metabolite Identification

Common Name

6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole

Description

6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1652303231707192D          

 16 17  0  0  0  0            999 V2000
    3.3523    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    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
    3.3523    1.1104    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
    2.6378   -0.1271    0.0000 O   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
    1.1387    0.8555    0.0000 N   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 S   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
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062793

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(O)=C2N=CSC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3S/c11-6(10(14)15)1-5-2-7(13)9-8(3-5)16-4-12-9/h2-4,6,13H,1,11H2,(H,14,15)

> <INCHI_KEY>
UMUZRISCJNWXTN-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O3S

> <MOLECULAR_WEIGHT>
238.26

> <EXACT_MASS>
238.041213364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.108081270853823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxy-1,3-benzothiazol-6-yl)propanoic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.3499539038104003

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.5820655672046975

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4622095040592957

> <JCHEM_PKA_STRONGEST_BASIC>
9.409778234302776

> <JCHEM_POLAR_SURFACE_AREA>
96.44

> <JCHEM_REFRACTIVITY>
58.1679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-hydroxy-1,3-benzothiazol-6-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  N   UNK     0       6.258   6.693   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12    4                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0062793
HETATM    1  N1  UNL     1      -2.254  -0.903   0.675  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.279   0.351  -0.054  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.353   0.262  -1.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.001  -0.010  -0.783  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.538  -1.253  -0.592  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.793  -1.509  -0.145  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.182  -2.834  -0.006  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.651  -0.439   0.160  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.878  -0.540   0.597  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.582   0.546   0.847  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.473   1.787   0.453  1.00  0.00           S  
HETATM   12  C8  UNL     1       2.146   0.818  -0.020  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.843   1.056  -0.483  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.664   0.694  -0.468  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.586  -0.083  -0.160  1.00  0.00           O  
HETATM   16  O3  UNL     1      -3.966   1.831  -1.173  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.512  -0.822   1.398  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.182  -1.156   1.079  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.947   1.160   0.627  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.699  -0.471  -1.992  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.412   1.270  -1.756  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.140  -2.090  -0.833  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.120  -3.003   0.327  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.624   0.628   1.218  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.518   2.076  -0.599  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.356   2.636  -1.251  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    8    8
CONECT    7   23
CONECT    8    9   12
CONECT    9   10   10
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   13
CONECT   13   25
CONECT   14   15   15   16
CONECT   16   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀N₂O₃S

Average Molecular Weight

238.26

Monoisotopic Molecular Weight

238.041213364

IUPAC Name

2-amino-3-(4-hydroxy-1,3-benzothiazol-6-yl)propanoic acid

Traditional Name

2-amino-3-(4-hydroxy-1,3-benzothiazol-6-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(O)=C2N=CSC2=C1)C(O)=O

InChI Identifier

InChI=1S/C10H10N2O3S/c11-6(10(14)15)1-5-2-7(13)9-8(3-5)16-4-12-9/h2-4,6,13H,1,11H2,(H,14,15)

InChI Key

UMUZRISCJNWXTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
1,3-benzothiazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Azole
Thiazole
Heteroaromatic compound
Amino acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazoles (CHEBI:84343 )
phenols (CHEBI:84343 )
non-proteinogenic alpha-amino acid (CHEBI:84343 )

Ontology

Not Available

Not Available

Not Available

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	0.8 g/l	ALOGPS
LogP	-1.89	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-1.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.17 m³·mol⁻¹	ChemAxon
Polarizability	23.11 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
DarkChem	[M+H]+	152.638	31661259
DarkChem	[M-H]-	148.162	31661259
DeepCCS	[M+H]+	143.404	30932474
DeepCCS	[M-H]-	141.046	30932474
DeepCCS	[M-2H]-	175.67	30932474
DeepCCS	[M+Na]+	151.357	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole	NC(CC1=CC(O)=C2N=CSC2=C1)C(O)=O	3556.0	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole	NC(CC1=CC(O)=C2N=CSC2=C1)C(O)=O	2222.0	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole	NC(CC1=CC(O)=C2N=CSC2=C1)C(O)=O	2487.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC2=C1N=CS2	2434.5	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC(O)=C2N=CSC2=C1	2440.9	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC(O)=C2N=CSC2=C1)C(=O)O	2521.1	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1	2423.2	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)C(=O)O	2435.5	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC(O)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C	2464.0	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC(O)=C2N=CSC2=C1)C(=O)O)[Si](C)(C)C	2664.5	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C	2461.4	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C	2506.5	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C	2852.5	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC2=C1N=CS2	2614.2	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC2=C1N=CS2	2603.7	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC2=C1N=CS2	3031.5	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2634.3	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2614.3	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2976.0	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2668.5	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2648.7	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C)[Si](C)(C)C	2753.2	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC2=C1N=CS2	2688.7	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC(O)=C2N=CSC2=C1	2718.8	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC(O)=C2N=CSC2=C1)C(=O)O	2762.5	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1	2910.1	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)C(=O)O	2931.7	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC(O)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	2963.2	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC(O)=C2N=CSC2=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3103.6	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	3167.6	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)C(=O)O[Si](C)(C)C(C)(C)C	3122.8	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C1N=CS2	3291.8	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C1N=CS2	3223.7	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C1N=CS2	3218.2	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3320.4	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.2	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.5	Standard polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.1	Semi standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.6	Standard non polar	33892256
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=C2N=CSC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-5910000000-bb190417bbbc32d2045b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole GC-MS (2 TMS) - 70eV, Positive	splash10-014i-5191000000-c808c2bca5cfa4cfe2a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 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 - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 10V, Positive-QTOF	splash10-0076-0890000000-3cccdf35b0c0286b5a1d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 20V, Positive-QTOF	splash10-0006-0910000000-619c437eaeae88c36886	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 40V, Positive-QTOF	splash10-03di-1900000000-094c9649681cb06784cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 10V, Negative-QTOF	splash10-000i-0190000000-5391a44046b21425cddd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 20V, Negative-QTOF	splash10-00ko-0890000000-138b69ce9d6ea3685e7c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 40V, Negative-QTOF	splash10-02ml-7920000000-7e0320cadcc3a06f6b78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 10V, Positive-QTOF	splash10-000f-0980000000-d002abe2eb779dad314e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 20V, Positive-QTOF	splash10-0006-0920000000-8a455dee8167db7135c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 40V, Positive-QTOF	splash10-01ot-0900000000-dc7ffb3c7922e67544b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 10V, Negative-QTOF	splash10-000i-0090000000-a8a777fd259070d7de62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 20V, Negative-QTOF	splash10-002u-0960000000-478fbace148b4cff3381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 40V, Negative-QTOF	splash10-046r-5900000000-18f8c5e4ba71bc1e2e8c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12621609

PDB ID

Not Available

ChEBI ID

84343

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

Not Available

Showing metabocard for 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole (HMDB0062793)

MOL for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

3D MOL for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

3D SDF for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

3D-SDF for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

PDB for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

3D PDB for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

SMILES for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

INCHI for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

Structure for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

3D Structure for HMDB0062793 (6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra