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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-11-30 15:50:10 UTC

Update Date

2020-02-26 21:38:18 UTC

HMDB ID

HMDB0013159

Secondary Accession Numbers

HMDB13159

Metabolite Identification

Common Name

2,3-Diaminosalicylic acid

Description

2,3-diaminosalicylic acid is classified as a member of the aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety. 2,3-diaminosalicylic acid is considered to be a slightly soluble (in water) and a moderately acidic compound. 2,3-diaminosalicylic acid can be found in blood and urine.

Structure

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

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      26.275 -17.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.045 -16.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.275 -14.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.735 -14.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.965 -16.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.735 -17.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.425 -16.285   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.655 -14.951   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.655 -17.619   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      23.965 -13.617   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.965 -18.952   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      27.045 -18.952   0.000  0.00  0.00           N+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   11                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Diaminosalicylate	Generator
2,3-Diamino-6-hydroxybenzoate	HMDB

Chemical Formula

C₇H₈N₂O₃

Average Molecular Weight

168.15

Monoisotopic Molecular Weight

168.053492132

IUPAC Name

2,3-diamino-6-hydroxybenzoic acid

Traditional Name

2,3-diamino-6-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(O)C(C(O)=O)=C1N

InChI Identifier

InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)

InChI Key

CGKSFNAGRBJNJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
P-aminophenol
M-aminophenol
Aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous amide
Vinylogous acid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013159)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Source

Endogenous

Endogenous (HMDB: HMDB0013159)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	4.67 g/L	ALOGPS
logP	0.09	ALOGPS
logP	-0.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	5.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.7 m³·mol⁻¹	ChemAxon
Polarizability	15.52 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	137.334	31661259
DarkChem	[M-H]-	130.004	31661259
DeepCCS	[M+H]+	135.446	30932474
DeepCCS	[M-H]-	133.103	30932474
DeepCCS	[M-2H]-	168.619	30932474
DeepCCS	[M+Na]+	143.339	30932474
AllCCS	[M+H]+	137.1	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.2	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	130.1	32859911
AllCCS	[M+Na-2H]-	131.1	32859911
AllCCS	[M+HCOO]-	132.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diaminosalicylic acid	NC1=CC=C(O)C(C(O)=O)=C1N	2990.4	Standard polar	33892256
2,3-Diaminosalicylic acid	NC1=CC=C(O)C(C(O)=O)=C1N	1911.1	Standard non polar	33892256
2,3-Diaminosalicylic acid	NC1=CC=C(O)C(C(O)=O)=C1N	1872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diaminosalicylic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N)C(N)=C1C(=O)O	1922.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N	1902.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TMS,isomer #3	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N	2026.4	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TMS,isomer #4	C[Si](C)(C)NC1=C(N)C=CC(O)=C1C(=O)O	2010.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N)=C1N	1941.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N	2037.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #3	C[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C)=C1C(=O)O	2018.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N	1966.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #5	C[Si](C)(C)NC1=C(N)C=CC(O)=C1C(=O)O[Si](C)(C)C	1963.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N[Si](C)(C)C	2085.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N)[Si](C)(C)C	2071.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TMS,isomer #8	C[Si](C)(C)N(C1=C(N)C=CC(O)=C1C(=O)O)[Si](C)(C)C	2060.7	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N	2069.4	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N	1951.4	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N	2761.1	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2145.6	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2103.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2319.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2034.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	1944.1	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2772.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C	2104.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C	2031.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C	2429.0	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C1C(=O)O	2063.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C1C(=O)O	2095.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C1C(=O)O	2466.6	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2079.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2071.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2496.6	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2057.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2015.3	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2451.3	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2031.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2037.6	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2543.9	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2030.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2032.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2550.4	Standard polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #9	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O	2111.6	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #9	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O	2061.3	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TMS,isomer #9	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O	2336.4	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2160.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2031.4	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2323.5	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2120.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2058.3	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N	2454.6	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2120.6	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2062.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N)=C1N([Si](C)(C)C)[Si](C)(C)C	2479.0	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #4	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O	2146.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #4	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O	2123.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #4	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O	2216.0	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2183.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2142.1	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2219.2	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #6	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C	2100.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #6	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C	2084.6	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #6	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C	2238.7	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2123.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2088.2	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2223.6	Standard polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2106.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2251.0	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2220.8	Standard polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2214.7	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2101.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2153.2	Standard polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2239.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2080.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2151.8	Standard polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2170.7	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2240.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1C(=O)O	2092.6	Standard polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2149.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2205.8	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2109.0	Standard polar	33892256
2,3-Diaminosalicylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2279.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2165.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2082.4	Standard polar	33892256
2,3-Diaminosalicylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(N)=C1C(=O)O	2214.4	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N	2187.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N	2317.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O)=C1C(=O)O	2308.7	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N)=C1N	2454.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N	2583.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2539.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	2479.7	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2445.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	2630.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N)[Si](C)(C)C(C)(C)C	2561.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(N)C=CC(O)=C1C(=O)O)[Si](C)(C)C(C)(C)C	2533.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	2745.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	2616.2	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	2937.0	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2730.2	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	2700.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	2592.8	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	2957.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	2848.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	2675.0	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	2668.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C1C(=O)O	2794.1	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C1C(=O)O	2737.8	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C1C(=O)O	2698.7	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	2792.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	2719.1	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	2726.6	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2761.9	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2627.6	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2679.3	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2737.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2677.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2741.4	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.6	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2666.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.0	Standard polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O	2773.2	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O	2689.6	Standard non polar	33892256
2,3-Diaminosalicylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O	2620.4	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2992.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2802.2	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2748.0	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2986.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2865.3	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	2801.7	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2891.0	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.6	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3018.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2945.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2646.4	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2936.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.3	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2940.3	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2887.1	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2664.7	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2960.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.3	Standard polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.4	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.6	Standard non polar	33892256
2,3-Diaminosalicylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2615.9	Standard polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3179.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3019.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	2706.3	Standard polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.4	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2708.6	Standard polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	3230.8	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	3133.7	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C(=O)O	2638.0	Standard polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.0	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.9	Standard non polar	33892256
2,3-Diaminosalicylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.6	Standard polar	33892256
2,3-Diaminosalicylic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.5	Semi standard non polar	33892256
2,3-Diaminosalicylic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.5	Standard non polar	33892256
2,3-Diaminosalicylic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2733.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-1900000000-82b7b23b34dfc505feb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminosalicylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-4090000000-fd57214b8fbedd353f5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminosalicylic acid 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 - 2,3-Diaminosalicylic acid 10V, Positive-QTOF	splash10-0uxr-0900000000-3a040dba48d90eb5979c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 20V, Positive-QTOF	splash10-0udi-0900000000-17318e5f62e1f8e0d786	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 40V, Positive-QTOF	splash10-0fai-9500000000-7cf47d38769e42454c09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 10V, Negative-QTOF	splash10-00xr-0900000000-8363a72d2fa6a3585e51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 20V, Negative-QTOF	splash10-05fr-0900000000-45cd257f912bdebab0f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 40V, Negative-QTOF	splash10-05fu-3900000000-90d531a7178019c2b48b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 10V, Positive-QTOF	splash10-0udi-0900000000-57157a1d3e342be68deb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 20V, Positive-QTOF	splash10-0udi-0900000000-e519d63780a0ebfe0203	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 40V, Positive-QTOF	splash10-0gi0-9100000000-5b9a0fdaff3d8f116c3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 10V, Negative-QTOF	splash10-00dj-0900000000-d6c652c6c58106414152	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 20V, Negative-QTOF	splash10-00di-0900000000-94d47d3d02965ad76a20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminosalicylic acid 40V, Negative-QTOF	splash10-0fk9-9500000000-9d30b00b6278dc8bc5c8	2021-09-22	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.04 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	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

FDB029315

KNApSAcK ID

Not Available

Chemspider ID

30776698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481699

PDB ID

Not Available

ChEBI ID

88769

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 2,3-Diaminosalicylic acid (HMDB0013159)

MOL for HMDB0013159 (2,3-Diaminosalicylic acid)

3D MOL for HMDB0013159 (2,3-Diaminosalicylic acid)

3D SDF for HMDB0013159 (2,3-Diaminosalicylic acid)

3D-SDF for HMDB0013159 (2,3-Diaminosalicylic acid)

PDB for HMDB0013159 (2,3-Diaminosalicylic acid)

3D PDB for HMDB0013159 (2,3-Diaminosalicylic acid)

SMILES for HMDB0013159 (2,3-Diaminosalicylic acid)

INCHI for HMDB0013159 (2,3-Diaminosalicylic acid)

Structure for HMDB0013159 (2,3-Diaminosalicylic acid)

3D Structure for HMDB0013159 (2,3-Diaminosalicylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra