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Showing metabocard for (S)-2-Acetolactate (HMDB0006855)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-13 15:46:23 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006855
Secondary Accession Numbers
  • HMDB06855
Metabolite Identification
Common Name(S)-2-Acetolactate
Description(S)-2-Acetolactate, also known as b-dyn a, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms (S)-2-Acetolactate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-2-Acetolactate exists in all living species, ranging from bacteria to humans. Outside of the human body, (S)-2-Acetolactate has been detected, but not quantified in, several different foods, such as european chestnuts, rosemaries, half-highbush blueberries, pineapples, and chinese water chestnuts. This could make (S)-2-acetolactate a potential biomarker for the consumption of these foods.
Structure
Data?1600197959
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006855 ((S)-2-Acetolactate)


  Mrv1652309092000142D          

  9  8  0  0  0  0            999 V2000
10004.526510004.2360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.811110004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.113910003.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.938910003.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.096610004.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.811110005.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.957410004.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010005.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
M  END
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3D MOL for HMDB0006855 ((S)-2-Acetolactate)

HMDB0006855
     RDKit          3D
(S)-2-Acetolactate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.6902   -0.7638    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.5616    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5761    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.6191   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6882   -0.2058   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.9314   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.1691    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.9308    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.1101    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.5729   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.7564    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.9902    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.0467   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.2836   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.2060   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.4878    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -1.7525    1.3924 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
  4  6  1  6
  4  7  1  0
  7  8  2  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
  5 15  1  0
  6 16  1  0
  9 17  1  0
M  END
Download

3D SDF for HMDB0006855 ((S)-2-Acetolactate)


  Mrv1652309092000142D          

  9  8  0  0  0  0            999 V2000
10004.526510004.2360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.811110004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.113910003.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.938910003.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.096610004.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.811110005.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.957410004.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010005.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006855

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)[C@](C)(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1

> <INCHI_KEY>
NMDWGEGFJUBKLB-YFKPBYRVSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.807991180939668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.2838843203333333

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.416069462259802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4493929439633346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591623143588905

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.590400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetolactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006855 ((S)-2-Acetolactate)

HMDB0006855
     RDKit          3D
(S)-2-Acetolactate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.6902   -0.7638    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.5616    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5761    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.6191   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6882   -0.2058   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.9314   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.1691    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.9308    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.1101    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.5729   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.7564    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.9902    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.0467   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.2836   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.2060   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.4878    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -1.7525    1.3924 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
  4  6  1  6
  4  7  1  0
  7  8  2  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
  5 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0006855 ((S)-2-Acetolactate)

HEADER    PROTEIN                                 09-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-20         0                                  
HETATM    1  C   UNK     0    8675.1168674.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.7818675.342   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8676.4528675.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8674.3468673.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8675.8868673.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8672.4478674.574   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8673.7818676.882   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8677.7878674.574   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8676.4528676.882   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9                                                  
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0006855 ((S)-2-Acetolactate)

COMPND    HMDB0006855
HETATM    1  C1  UNL     1       1.690  -0.764   0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.099   0.562   0.071  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.772   1.576   0.038  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.354   0.619  -0.231  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.688  -0.206  -1.463  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.718   1.931  -0.522  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.123   0.169   0.943  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.929   0.931   1.489  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.947  -1.110   1.441  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.251  -1.573  -0.208  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.801  -0.756   0.207  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.598  -0.990   1.508  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.756  -0.047  -1.698  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.488  -1.284  -1.314  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.076   0.206  -2.287  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.397   2.488   0.221  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.734  -1.752   1.392  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    6    7
CONECT    5   13   14   15
CONECT    6   16
CONECT    7    8    8    9
CONECT    9   17
END
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SMILES for HMDB0006855 ((S)-2-Acetolactate)

CC(=O)[C@](C)(O)C(O)=O
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INCHI for HMDB0006855 ((S)-2-Acetolactate)

InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Hydroxy-2-methyl-3-oxobutanoateChEBI
(2S)-2-Hydroxy-2-methyl-3-oxobutanoateKegg
(S)-2-Hydroxy-2-methyl-3-oxobutanoic acidGenerator
(2S)-2-Hydroxy-2-methyl-3-oxobutanoic acidGenerator
(S)-2-Acetolactic acidGenerator
13-Biotinyl-lys-dynorphin a amide (1-13)HMDB
b-DYN aHMDB
(S)-alpha-Acetolactic acidHMDB
(S)-α-Acetolactic acidHMDB
2-Acetolactic acidHMDB
2-Hydroxy-2-methyl-3-oxobutanoic acidHMDB
Acetolactic acidHMDB
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Name(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
Traditional Nameacetolactic acid
CAS Registry Number71698-08-3
SMILES
CC(=O)[C@](C)(O)C(O)=O
InChI Identifier
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
InChI KeyNMDWGEGFJUBKLB-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Beta-keto acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain keto acid
  • Methyl-branched fatty acid
  • Alpha-hydroxy acid
  • Fatty acyl
  • Acyloin
  • Beta-hydroxy ketone
  • Hydroxy acid
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Water Solubility286 g/LALOGPS
logP-0.65ALOGPS
logP-0.28ChemAxon
logS0.33ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.59 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.78131661259
DarkChem[M-H]-123.7731661259
DeepCCS[M+H]+120.85830932474
DeepCCS[M-H]-116.99230932474
DeepCCS[M-2H]-154.40330932474
DeepCCS[M+Na]+129.69730932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.732859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-130.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6747 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.34 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid125.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1001.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid342.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid75.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid47.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.8 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 Acid341.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid640.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid148.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid854.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate544.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA275.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water219.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-2-AcetolactateCC(=O)[C@](C)(O)C(O)=O2102.8Standard polar33892256
(S)-2-AcetolactateCC(=O)[C@](C)(O)C(O)=O992.8Standard non polar33892256
(S)-2-AcetolactateCC(=O)[C@](C)(O)C(O)=O1113.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Acetolactate,1TMS,isomer #1CC(=O)[C@](C)(O[Si](C)(C)C)C(=O)O1211.7Semi standard non polar33892256
(S)-2-Acetolactate,1TMS,isomer #2CC(=O)[C@](C)(O)C(=O)O[Si](C)(C)C1109.3Semi standard non polar33892256
(S)-2-Acetolactate,1TMS,isomer #3C=C(O[Si](C)(C)C)[C@](C)(O)C(=O)O1183.6Semi standard non polar33892256
(S)-2-Acetolactate,2TMS,isomer #1CC(=O)[C@](C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1241.3Semi standard non polar33892256
(S)-2-Acetolactate,2TMS,isomer #2C=C(O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)C(=O)O1305.4Semi standard non polar33892256
(S)-2-Acetolactate,2TMS,isomer #3C=C(O[Si](C)(C)C)[C@](C)(O)C(=O)O[Si](C)(C)C1215.9Semi standard non polar33892256
(S)-2-Acetolactate,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1354.7Semi standard non polar33892256
(S)-2-Acetolactate,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1357.5Standard non polar33892256
(S)-2-Acetolactate,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1341.1Standard polar33892256
(S)-2-Acetolactate,1TBDMS,isomer #1CC(=O)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O1444.9Semi standard non polar33892256
(S)-2-Acetolactate,1TBDMS,isomer #2CC(=O)[C@](C)(O)C(=O)O[Si](C)(C)C(C)(C)C1354.7Semi standard non polar33892256
(S)-2-Acetolactate,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O)C(=O)O1414.7Semi standard non polar33892256
(S)-2-Acetolactate,2TBDMS,isomer #1CC(=O)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1690.0Semi standard non polar33892256
(S)-2-Acetolactate,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O1749.4Semi standard non polar33892256
(S)-2-Acetolactate,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O)C(=O)O[Si](C)(C)C(C)(C)C1692.1Semi standard non polar33892256
(S)-2-Acetolactate,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2005.9Semi standard non polar33892256
(S)-2-Acetolactate,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1994.3Standard non polar33892256
(S)-2-Acetolactate,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1798.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Acetolactate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-0c1fe460a2ec8a1a255d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Acetolactate GC-MS (2 TMS) - 70eV, Positivesplash10-0303-9780000000-ed6c7b366835f2a4a9c02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Acetolactate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 10V, Positive-QTOFsplash10-001i-5900000000-a14af8bd96fdcce5e84f2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 20V, Positive-QTOFsplash10-015l-9400000000-53c1f10a4a9b63a255742015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 40V, Positive-QTOFsplash10-01b9-9000000000-03c96ef4ce31ab174fdd2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 10V, Negative-QTOFsplash10-0019-9700000000-641c507686f1b0493bde2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 20V, Negative-QTOFsplash10-000i-9000000000-cd68c82882667330e3292015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 40V, Negative-QTOFsplash10-0079-9000000000-f0530bd3c4f32baa697c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 10V, Negative-QTOFsplash10-000i-9300000000-0c998add67e750d36bc42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 20V, Negative-QTOFsplash10-000i-9200000000-3e8a380405cb5b02d1d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 40V, Negative-QTOFsplash10-0006-9000000000-aeeb164d9240ff735bc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 10V, Positive-QTOFsplash10-00ke-9200000000-c8b983df55a14da2898a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 20V, Positive-QTOFsplash10-0006-9000000000-79267be0bc618dc8018f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Acetolactate 40V, Positive-QTOFsplash10-0006-9000000000-cd1679ff8fbd31e9b90f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB024120
KNApSAcK IDNot Available
Chemspider ID389710
KEGG Compound IDC06010
BioCyc ID2-ACETO-LACTATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440878
PDB IDNot Available
ChEBI ID18409
Food Biomarker OntologyNot Available
VMH IDALAC_S
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Acetolactate synthase-like protein
General function:
Involved in magnesium ion binding
Specific function:
Not Available
Gene Name:
ILVBL
Uniprot ID:
A1L0T0
Molecular weight:
67867.2