Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:56:58 UTC

Update Date

2021-09-26 22:56:17 UTC

HMDB ID

HMDB0246925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid

Description

N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid, also known as NDHSA, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a small amount of articles have been published on N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3,5-dichlorophenyl)-2-hydroxysuccinamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101572D          

 17 17  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246925

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl2NO4/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)

> <INCHI_KEY>
XBHKNWDHVCOOIV-UHFFFAOYSA-N

> <FORMULA>
C10H9Cl2NO4

> <MOLECULAR_WEIGHT>
278.09

> <EXACT_MASS>
276.9908632

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.97278438636798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5287498223333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.386296330572804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1103983109056084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8969390887075237

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
62.762100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -4.001   3.850   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -6.668  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0246925
HETATM    1  O1  UNL     1      -0.623   1.264   0.027  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.593   0.025  -0.040  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.875  -0.745  -0.230  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.048   0.205  -0.310  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.131   0.944   0.870  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.279  -0.622  -0.414  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.453  -1.395  -1.411  1.00  0.00           O  
HETATM    8  O4  UNL     1      -5.289  -0.605   0.540  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.583  -0.735   0.050  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.891  -0.235   0.227  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.970  -1.136   0.300  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.253  -0.684   0.471  1.00  0.00           C  
HETATM   13 CL1  UNL     1       5.575  -1.824   0.558  1.00  0.00          CL  
HETATM   14  C8  UNL     1       4.535   0.653   0.578  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.512   1.570   0.514  1.00  0.00           C  
HETATM   16 CL2  UNL     1       3.847   3.286   0.648  1.00  0.00          CL  
HETATM   17  C10 UNL     1       2.213   1.092   0.339  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.781  -1.339  -1.137  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.003  -1.351   0.691  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.953   0.901  -1.176  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.770   1.701   0.729  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.934   0.156   0.640  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.527  -1.807  -0.017  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.813  -2.203   0.222  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.553   1.043   0.716  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.461   1.841   0.295  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7    7    8
CONECT    8   22
CONECT    9   10   23
CONECT   10   11   11   17
CONECT   11   12   24
CONECT   12   13   14   14
CONECT   14   15   25
CONECT   15   16   17   17
CONECT   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamate	Generator
NDHSA	HMDB

Chemical Formula

C₁₀H₉Cl₂NO₄

Average Molecular Weight

278.09

Monoisotopic Molecular Weight

276.9908632

IUPAC Name

3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

Traditional Name

3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O

InChI Identifier

InChI=1S/C10H9Cl2NO4/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)

InChI Key

XBHKNWDHVCOOIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Fatty acyl
Hydroxy acid
Fatty amide
Aryl halide
Aryl chloride
Alpha-hydroxy acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	1.53	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.76 m³·mol⁻¹	ChemAxon
Polarizability	24.97 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
DeepCCS	[M+H]+	152.797	30932474
DeepCCS	[M-H]-	150.439	30932474
DeepCCS	[M-2H]-	183.529	30932474
DeepCCS	[M+Na]+	158.89	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.5399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1864.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	376.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	481.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	607.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	951.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	428.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1281.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	94.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	66.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid	OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O	4001.3	Standard polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid	OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O	2144.6	Standard non polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid	OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O	2526.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C)O[Si](C)(C)C	2256.5	Semi standard non polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C)O[Si](C)(C)C	2248.2	Standard non polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C)O[Si](C)(C)C	2442.3	Standard polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2938.4	Semi standard non polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2851.9	Standard non polar	33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2772.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-9820000000-d9ba013ec846939bce82	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 10V, Positive-QTOF	splash10-004i-0290000000-cb2bf9571e8a8ca2cfbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 20V, Positive-QTOF	splash10-03kd-9550000000-aeb50f8ff9cb90426058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 40V, Positive-QTOF	splash10-044s-4910000000-e73e3b4d2fbcd72bc1c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 10V, Negative-QTOF	splash10-0a6r-1690000000-70809591eccb0e7a6c0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-0538ea7f1a225ce225ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid 40V, Negative-QTOF	splash10-0a4i-3900000000-3fe460242e1692827214	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115174

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid (HMDB0246925)

MOL for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D MOL for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D SDF for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D-SDF for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

PDB for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D PDB for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

SMILES for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

INCHI for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

Structure for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D Structure for HMDB0246925 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra