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Showing metabocard for 4,5-dihydroxyhexanoic acid (HMDB0240745)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-02-08 17:48:36 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240745
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,5-dihydroxyhexanoic acid
Description4,5-dihydroxyhexanoic acid or DHHA is a water-soluble organic acid. It probably arises from the reaction of succinic semialdehyde with an intermediate in the pyruvate dehydrogenase pathway. DHHA is found in the urine and appears to be a marker for Succinic semialdehyde dehydrogenase (SSADH) deficiency (PMID: 3126356 ). SSADH is a disorder that arises from a defect in gamma-aminobutyric acid catabolism, resulting in the accumulation of gamma-hydroxybutyric acid (GHB), 2,4-dihydroxybutyric acid, adipic acid as well as elevated levels of 4,5-dihydroxyhexanoic acid, and 4,5-dihydroxyhexanoic acid lactone. SSADH causes neurological and cognitive disorders of varying severity (PMID: 3126356 ). Children with SSADH deficiency usually manifest with developmental delay, behavioral symptoms, language dysfunction, seizures, hypotonia, extrapyramidal symptoms, and ataxia (PMID: 32055132 ).
Structure
Data?1612813508
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240745 (4,5-dihydroxyhexanoic acid)


  Mrv1652302082118482D          

 10  9  0  0  0  0            999 V2000
    3.5724   -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
    0.7145   -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
    2.1434   -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
    2.8579    0.8250    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
   -0.7145   -0.4125    0.0000 O   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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0240745 (4,5-dihydroxyhexanoic acid)

HMDB0240745
     RDKit          3D
4,5-dihydroxyhexanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.4171    1.6254   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.1498   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.0438    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.6983    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.0111    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.8434    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.3786    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.0556    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -1.2703   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.8580   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    1.9588   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.8706    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    2.1564    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.2060   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.0008    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.4366    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.2249   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.3670   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -1.5546    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.9780    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.0580   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.6789    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0240745 (4,5-dihydroxyhexanoic acid)


  Mrv1652302082118482D          

 10  9  0  0  0  0            999 V2000
    3.5724   -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
    0.7145   -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
    2.1434   -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
    2.8579    0.8250    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
   -0.7145   -0.4125    0.0000 O   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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-4(7)5(8)2-3-6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)

> <INCHI_KEY>
FKHCKVQMPWUKCV-UHFFFAOYSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.158

> <EXACT_MASS>
148.073558866

$$$$
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3D-SDF for HMDB0240745 (4,5-dihydroxyhexanoic acid)

HMDB0240745
     RDKit          3D
4,5-dihydroxyhexanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.4171    1.6254   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.1498   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.0438    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.6983    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.0111    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.8434    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.3786    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.0556    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -1.2703   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.8580   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    1.9588   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.8706    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    2.1564    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.2060   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.0008    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.4366    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.2249   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.3670   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -1.5546    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.9780    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.0580   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.6789    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0240745 (4,5-dihydroxyhexanoic acid)

HEADER    PROTEIN                                 08-FEB-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-21         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    7                                                  
CONECT    5    2    4    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0240745 (4,5-dihydroxyhexanoic acid)

COMPND    HMDB0240745
HETATM    1  C1  UNL     1      -1.417   1.625  -0.082  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.737   0.150  -0.167  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.105  -0.044   0.184  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.948  -0.698   0.801  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.485  -2.011   0.581  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.496  -0.843   0.464  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.325   0.379   0.391  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.734  -0.056   0.063  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.000  -1.270  -0.091  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.768   0.858  -0.077  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.023   1.959  -1.041  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.779   1.871   0.771  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.396   2.156   0.029  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.560  -0.206  -1.176  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.323  -1.001   0.026  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.141  -0.437   1.855  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.179  -2.225  -0.340  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.583  -1.367  -0.534  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.020  -1.555   1.169  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.383   0.978   1.299  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.069   1.058  -0.451  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.715   0.679   0.227  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
END
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SMILES for HMDB0240745 (4,5-dihydroxyhexanoic acid)

CC(O)C(O)CCC(O)=O
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INCHI for HMDB0240745 (4,5-dihydroxyhexanoic acid)

InChI=1S/C6H12O4/c1-4(7)5(8)2-3-6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,5-DihydroxyhexanoateGenerator
DHHAHMDB
4,5-dihydroxyhexanoic acidHMDB
Chemical FormulaC6H12O4
Average Molecular Weight148.158
Monoisotopic Molecular Weight148.073558866
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(O)C(O)CCC(O)=O
InChI Identifier
InChI=1S/C6H12O4/c1-4(7)5(8)2-3-6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChI KeyFKHCKVQMPWUKCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.56430932474
DeepCCS[M-H]-124.46130932474
DeepCCS[M-2H]-160.9830932474
DeepCCS[M+Na]+136.12830932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-134.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.1.76 minutes32390414
Predicted by Siyang on May 30, 20229.2167 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid878.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid288.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid59.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid52.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid250.3 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 Acid248.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)234.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid585.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid103.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid798.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA303.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water307.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-dihydroxyhexanoic acidCC(O)C(O)CCC(O)=O2964.2Standard polar33892256
4,5-dihydroxyhexanoic acidCC(O)C(O)CCC(O)=O1247.0Standard non polar33892256
4,5-dihydroxyhexanoic acidCC(O)C(O)CCC(O)=O1374.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,5-dihydroxyhexanoic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C(O)CCC(=O)O1464.8Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,1TMS,isomer #2CC(O)C(CCC(=O)O)O[Si](C)(C)C1458.0Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,1TMS,isomer #3CC(O)C(O)CCC(=O)O[Si](C)(C)C1438.7Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)C(CCC(=O)O)O[Si](C)(C)C1520.1Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C(O)CCC(=O)O[Si](C)(C)C1490.5Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TMS,isomer #3CC(O)C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1490.3Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1548.6Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O)CCC(=O)O1700.1Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,1TBDMS,isomer #2CC(O)C(CCC(=O)O)O[Si](C)(C)C(C)(C)C1697.8Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,1TBDMS,isomer #3CC(O)C(O)CCC(=O)O[Si](C)(C)C(C)(C)C1669.5Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(CCC(=O)O)O[Si](C)(C)C(C)(C)C1978.6Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O)CCC(=O)O[Si](C)(C)C(C)(C)C1933.4Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,2TBDMS,isomer #3CC(O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1924.5Semi standard non polar33892256
4,5-dihydroxyhexanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2178.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-dihydroxyhexanoic acid 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 - 4,5-dihydroxyhexanoic acid 10V, Positive-QTOFsplash10-0il0-2900000000-5a18b3c0d41b1557595d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-dihydroxyhexanoic acid 20V, Positive-QTOFsplash10-0c09-9200000000-f07534609c20d1a95bdb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-dihydroxyhexanoic acid 40V, Positive-QTOFsplash10-0a4s-9000000000-c13494d4632afb8a69302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-dihydroxyhexanoic acid 10V, Negative-QTOFsplash10-0fbj-2900000000-2ffb8fe6cad14c0a26cb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-dihydroxyhexanoic acid 20V, Negative-QTOFsplash10-052f-9100000000-41eab5a1bcf59df274db2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-dihydroxyhexanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-32a4b40d01c386f6acef2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID60645551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57417380
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 References
  1. Brown GK, Cromby CH, Manning NJ, Pollitt RJ: Urinary organic acids in succinic semialdehyde dehydrogenase deficiency: evidence of alpha-oxidation of 4-hydroxybutyric acid, interaction of succinic semialdehyde with pyruvate dehydrogenase and possible secondary inhibition of mitochondrial beta-oxidation. J Inherit Metab Dis. 1987;10(4):367-75. [PubMed:3126356 ]
  2. Yoganathan S, Arunachal G, Kratz L, Varman M, Thomas M, Sudhakar SV, Oommen SP, Danda S: Metabolic Stroke: A Novel Presentation in a Child with Succinic Semialdehyde Dehydrogenase Deficiency. Ann Indian Acad Neurol. 2020 Jan-Feb;23(1):113-117. doi: 10.4103/aian.AIAN_213_18. [PubMed:32055132 ]