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Showing metabocard for (+/-)-3-Mercapto-1-butyl acetate (HMDB0303256)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:33:06 UTC
Update Date2021-09-24 00:33:06 UTC
HMDB IDHMDB0303256
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-3-Mercapto-1-butyl acetate
Description3-sulfanylbutyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on 3-sulfanylbutyl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)


  Mrv1533007151515362D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

HMDB0303256
     RDKit          3D
(+/-)-3-Mercapto-1-butyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7408   -0.2460   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.3697   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.1114   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.2616    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.1415    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.5891   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.3909   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.0403    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    1.3990    1.3342 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.2506   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -1.2849   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.2664    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.9141    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.7335    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.0242   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.6727   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.7950   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.7642   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.3223   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.1731    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    2.7013    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)


  Mrv1533007151515362D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3

> <INCHI_KEY>
GMXSGLCDVHHWIB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.22

> <EXACT_MASS>
148.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04171017618678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutyl acetate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.8565725250000003

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074143548196242

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993891039464933

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.0671

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylbutyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

HMDB0303256
     RDKit          3D
(+/-)-3-Mercapto-1-butyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7408   -0.2460   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.3697   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.1114   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.2616    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.1415    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.5891   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.3909   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.0403    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    1.3990    1.3342 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.2506   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -1.2849   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.2664    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.9141    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.7335    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.0242   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.6727   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.7950   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.7642   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.3223   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.1731    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    2.7013    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       6.875   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

COMPND    HMDB0303256
HETATM    1  C1  UNL     1       3.741  -0.246  -0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.253  -0.370  -0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.707  -1.111  -1.014  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.485   0.262   0.766  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.105   0.142   0.841  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.631   0.589  -0.389  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.121   0.391  -0.139  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.468  -1.040   0.140  1.00  0.00           C  
HETATM    9  S1  UNL     1      -2.536   1.399   1.334  1.00  0.00           S  
HETATM   10  H1  UNL     1       4.047   0.251  -1.191  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.132  -1.285  -0.229  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.154   0.266   0.645  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.236  -0.914   1.046  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.259   0.733   1.709  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.318   0.024  -1.283  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.497   1.673  -0.596  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.724   0.795  -0.991  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.707  -1.764  -0.149  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.401  -1.322  -0.430  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.679  -1.173   1.238  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.045   2.701   1.115  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21
END
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SMILES for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

CC(S)CCOC(C)=O
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INCHI for HMDB0303256 ((+/-)-3-Mercapto-1-butyl acetate)

InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Sulfanylbutyl acetic acidGenerator
3-Sulphanylbutyl acetateGenerator
3-Sulphanylbutyl acetic acidGenerator
(+/-)-3-mercapto-1-butyl acetic acidGenerator
Chemical FormulaC6H12O2S
Average Molecular Weight148.22
Monoisotopic Molecular Weight148.0558008
IUPAC Name3-sulfanylbutyl acetate
Traditional Name3-sulfanylbutyl acetate
CAS Registry NumberNot Available
SMILES
CC(S)CCOC(C)=O
InChI Identifier
InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
InChI KeyGMXSGLCDVHHWIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.82ALOGPS
logP0.86ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.07 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+133.18732859911
AllCCS[M+H-H2O]+129.24632859911
AllCCS[M+Na]+137.91432859911
AllCCS[M+NH4]+136.85632859911
AllCCS[M-H]-135.40332859911
AllCCS[M+Na-2H]-138.33832859911
AllCCS[M+HCOO]-141.60332859911
DeepCCS[M+H]+134.53730932474
DeepCCS[M-H]-132.23130932474
DeepCCS[M-2H]-168.46730932474
DeepCCS[M+Na]+143.24930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.9145 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1500.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid352.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid381.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid516.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)109.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid891.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid313.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1134.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid295.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate536.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water82.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-3-Mercapto-1-butyl acetate,1TMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C1264.9Semi standard non polar33892256
(+/-)-3-Mercapto-1-butyl acetate,1TMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C1328.8Standard non polar33892256
(+/-)-3-Mercapto-1-butyl acetate,1TMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C1566.7Standard polar33892256
(+/-)-3-Mercapto-1-butyl acetate,1TBDMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C(C)(C)C1488.6Semi standard non polar33892256
(+/-)-3-Mercapto-1-butyl acetate,1TBDMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C(C)(C)C1558.7Standard non polar33892256
(+/-)-3-Mercapto-1-butyl acetate,1TBDMS,isomer #1CC(=O)OCCC(C)S[Si](C)(C)C(C)(C)C1692.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 10V, Positive-QTOFsplash10-0002-4900000000-55509aa9a18b9e3543682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 20V, Positive-QTOFsplash10-052r-9200000000-ccdd0ba3033dbdb7d0f72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 40V, Positive-QTOFsplash10-0a4i-9000000000-379eb85d4c99c9ee67d52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 10V, Negative-QTOFsplash10-01ot-5900000000-111200f62e9d001f3e482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-cb92df45aefb323bb0252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-abe3fb5fdb5e70af2ab02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 10V, Negative-QTOFsplash10-0ab9-9800000000-927d4ec41e2e12e327102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-e2042b2ae6a12bb8231b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-a96321dff488563176612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 10V, Positive-QTOFsplash10-0cds-9400000000-4e30fdfc8fe67b7833ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-6e1643a041e8fbf59d032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-Mercapto-1-butyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-3cc9bb299017b7b137282021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009788
KNApSAcK IDNot Available
Chemspider ID4936216
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430878
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available