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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:16:03 UTC

Update Date

2021-09-26 22:53:29 UTC

HMDB ID

HMDB0245169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxysaclofen

Description

2-Hydroxysaclofen, also known as 2-OH-saclofen, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on 2-Hydroxysaclofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxysaclofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxysaclofen 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

  Mrv1652309112100162D          

 16 16  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
    0.7145   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245169

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)

> <INCHI_KEY>
WBSMZVIMANOCNX-UHFFFAOYSA-N

> <FORMULA>
C9H12ClNO4S

> <MOLECULAR_WEIGHT>
265.71

> <EXACT_MASS>
265.0175567

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.073035907858316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.9927371435974712

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145013324654538

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.424934751306016

> <JCHEM_PKA_STRONGEST_BASIC>
9.147469495902307

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
59.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic 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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.644   5.184   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.000   6.160   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770   4.826   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.770   7.494   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   16 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   10   15                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245169
HETATM    1  N1  UNL     1      -0.911  -2.536  -0.324  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.848  -1.310  -1.144  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.363  -0.561  -0.771  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.469  -1.422  -1.013  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.580   0.604  -1.702  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.715   1.781  -1.731  1.00  0.00           S  
HETATM    7  O2  UNL     1      -0.826   2.426  -0.354  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.367   2.918  -2.672  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.187   1.163  -2.219  1.00  0.00           O  
HETATM   10  C4  UNL     1       0.453  -0.149   0.631  1.00  0.00           C  
HETATM   11  C5  UNL     1      -0.474  -0.390   1.603  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.287   0.050   2.910  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.839   0.746   3.279  1.00  0.00           C  
HETATM   14 CL1  UNL     1       1.030   1.282   4.943  1.00  0.00          CL  
HETATM   15  C8  UNL     1       1.783   0.997   2.310  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.591   0.557   1.014  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.424  -3.332  -0.820  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.903  -2.772  -0.100  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.800  -1.655  -2.195  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.803  -0.753  -1.039  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.226  -2.112  -1.668  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.697   0.189  -2.751  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.573   1.100  -1.529  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.713   1.909  -2.634  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.356  -0.924   1.354  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.033  -0.149   3.681  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.669   1.550   2.619  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.375   0.793   0.319  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4    5   10
CONECT    4   21
CONECT    5    6   22   23
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   24
CONECT   10   11   11   16
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   15
CONECT   15   16   16   27
CONECT   16   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonate	HMDB
3-Amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulphonate	HMDB
3-Amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulphonic acid	HMDB
2-OH-Saclofen	HMDB
2-Hydroxy-saclofen	HMDB
3-Amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid	HMDB
3-Amino-2-(4-chlorophenyl)-2-hydroxypropylsulfonic acid	HMDB

Chemical Formula

C₉H₁₂ClNO₄S

Average Molecular Weight

265.71

Monoisotopic Molecular Weight

265.0175567

IUPAC Name

3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

Traditional Name

3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)

InChI Key

WBSMZVIMANOCNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aralkylamine
Aryl chloride
Aryl halide
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Organosulfonic acid or derivatives
Tertiary alcohol
Sulfonyl
Organosulfonic acid
1,2-aminoalcohol
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	-1.1	ALOGPS
logP	-0.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.87 m³·mol⁻¹	ChemAxon
Polarizability	24.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.03	30932474
DeepCCS	[M-H]-	153.672	30932474
DeepCCS	[M-2H]-	186.558	30932474
DeepCCS	[M+Na]+	162.123	30932474
AllCCS	[M+H]+	155.1	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.4	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxysaclofen	NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1	3402.0	Standard polar	33892256
2-Hydroxysaclofen	NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1	1913.2	Standard non polar	33892256
2-Hydroxysaclofen	NCC(O)(CS(O)(=O)=O)C1=CC=C(Cl)C=C1	2282.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxysaclofen,2TMS,isomer #1	C[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2319.9	Semi standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #1	C[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2380.3	Standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #1	C[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	3265.1	Standard polar	33892256
2-Hydroxysaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2364.8	Semi standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2424.8	Standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	3116.7	Standard polar	33892256
2-Hydroxysaclofen,2TMS,isomer #3	C[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2388.7	Semi standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #3	C[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2426.1	Standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #3	C[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	3038.2	Standard polar	33892256
2-Hydroxysaclofen,2TMS,isomer #4	C[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2493.7	Semi standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #4	C[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2512.8	Standard non polar	33892256
2-Hydroxysaclofen,2TMS,isomer #4	C[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	3264.0	Standard polar	33892256
2-Hydroxysaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2373.4	Semi standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2549.0	Standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2819.2	Standard polar	33892256
2-Hydroxysaclofen,3TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	2510.7	Semi standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	2654.7	Standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	2960.5	Standard polar	33892256
2-Hydroxysaclofen,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2501.5	Semi standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2667.3	Standard non polar	33892256
2-Hydroxysaclofen,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2937.7	Standard polar	33892256
2-Hydroxysaclofen,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2497.5	Semi standard non polar	33892256
2-Hydroxysaclofen,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2767.9	Standard non polar	33892256
2-Hydroxysaclofen,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)(CS(=O)(=O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2753.2	Standard polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2796.5	Semi standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2946.9	Standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3257.7	Standard polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2835.3	Semi standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2969.1	Standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3170.8	Standard polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2931.9	Semi standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2988.5	Standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(O)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3124.7	Standard polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2962.9	Semi standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3026.0	Standard non polar	33892256
2-Hydroxysaclofen,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(O)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3290.4	Standard polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3062.1	Semi standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3370.9	Standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3007.9	Standard polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	3194.9	Semi standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	3405.4	Standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O)C1=CC=C(Cl)C=C1	3096.8	Standard polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3198.7	Semi standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3446.0	Standard non polar	33892256
2-Hydroxysaclofen,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3103.9	Standard polar	33892256
2-Hydroxysaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3402.6	Semi standard non polar	33892256
2-Hydroxysaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3790.6	Standard non polar	33892256
2-Hydroxysaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2986.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-8910000000-2cb4748333c464d33129	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxysaclofen GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 10V, Positive-QTOF	splash10-014i-0090000000-1c56661a3e3d561e0712	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 20V, Positive-QTOF	splash10-014i-0920000000-166ed659de785888145c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 40V, Positive-QTOF	splash10-0w29-4900000000-ad6eb0f8b753fc9faaf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 10V, Negative-QTOF	splash10-03di-2090000000-6cac74d627a23636c811	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 20V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxysaclofen 40V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

1509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1564

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 2-Hydroxysaclofen (HMDB0245169)

MOL for HMDB0245169 (2-Hydroxysaclofen)

3D MOL for HMDB0245169 (2-Hydroxysaclofen)

3D SDF for HMDB0245169 (2-Hydroxysaclofen)

3D-SDF for HMDB0245169 (2-Hydroxysaclofen)

PDB for HMDB0245169 (2-Hydroxysaclofen)

3D PDB for HMDB0245169 (2-Hydroxysaclofen)

SMILES for HMDB0245169 (2-Hydroxysaclofen)

INCHI for HMDB0245169 (2-Hydroxysaclofen)

Structure for HMDB0245169 (2-Hydroxysaclofen)

3D Structure for HMDB0245169 (2-Hydroxysaclofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra