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Showing metabocard for Adipate semialdehyde (HMDB0012882)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:09 UTC
Update Date2023-02-21 17:17:51 UTC
HMDB IDHMDB0012882
Secondary Accession Numbers
  • HMDB12882
Metabolite Identification
Common NameAdipate semialdehyde
DescriptionAdipate semialdehyde, also known as 6-oxohexanoate or 5-formylvaleric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on Adipate semialdehyde.
Structure
Data?1676999871
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012882 (Adipate semialdehyde)


  Mrv1652303262014172D          

  9  8  0  0  0  0            999 V2000
   12.5283  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -13.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5907  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405  -11.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655  -11.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0012882 (Adipate semialdehyde)

HMDB0012882
     RDKit          3D
Adipate semialdehyde
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4547   -1.2209    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3644    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.2646   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.9851   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    0.9561    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.2331    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.3077    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.5533   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.3940    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.3515   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1603   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.2401   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    1.1164   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.8555   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.8813    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.9149    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.0937    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.2022    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.1332   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0012882 (Adipate semialdehyde)


  Mrv1652303262014172D          

  9  8  0  0  0  0            999 V2000
   12.5283  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -13.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5907  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405  -11.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655  -11.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012882

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

> <INCHI_KEY>
PNPPVRALIYXJBW-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.320507164070865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-oxohexanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.3320381103333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.79436951876654

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475655404572721

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944310508720402

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.813599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012882 (Adipate semialdehyde)

HMDB0012882
     RDKit          3D
Adipate semialdehyde
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4547   -1.2209    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3644    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.2646   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.9851   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    0.9561    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.2331    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.3077    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.5533   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.3940    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.3515   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1603   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.2401   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    1.1164   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.8555   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.8813    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.9149    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.0937    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.2022    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.1332   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0012882 (Adipate semialdehyde)

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  O   UNK     0      23.386 -25.051   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.926 -25.051   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.696 -26.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.696 -23.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.236 -23.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.006 -22.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.546 -22.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.316 -21.051   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.856 -21.051   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0012882 (Adipate semialdehyde)

COMPND    HMDB0012882
HETATM    1  O1  UNL     1       2.455  -1.221   0.897  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.408  -0.364   0.038  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.287  -0.265  -0.917  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.463   0.985  -0.643  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.060   0.956   0.751  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.917  -0.233   1.052  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.129  -0.308   0.205  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.415   0.553  -0.656  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.971  -1.394   0.397  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.223   0.351  -0.028  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.650  -1.160  -0.780  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.725  -0.240  -1.939  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.300   1.116  -1.423  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.152   1.856  -0.731  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.624   1.881   0.990  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.804   0.915   1.441  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.295  -0.094   2.109  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.399  -1.202   0.986  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.057  -2.133  -0.316  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    8    9
CONECT    9   19
END
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SMILES for HMDB0012882 (Adipate semialdehyde)

OC(=O)CCCCC=O
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INCHI for HMDB0012882 (Adipate semialdehyde)

InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hexanal-6-carboxylic acidChEBI
5-Carbohydroxy-1-pentanalChEBI
5-Formylvaleric acidChEBI
6-Hydroxy caproic acidChEBI
Adipic acid monoaldehydeChEBI
Adipic acid semialdehydeChEBI
Adipic monoaldehydeChEBI
Adipic semialdehydeChEBI
Hexan-1-one-6-carboxylateKegg
6-OxohexanoateKegg
6-Oxohexanoic acidKegg
1-Hexanal-6-carboxylateGenerator
5-FormylvalerateGenerator
6-Hydroxy caproateGenerator
Adipate monoaldehydeGenerator
Hexan-1-one-6-carboxylic acidGenerator
Adipate semialdehydeGenerator
Chemical FormulaC6H10O3
Average Molecular Weight130.1418
Monoisotopic Molecular Weight130.062994186
IUPAC Name6-oxohexanoic acid
Traditional Name6-oxohexanoic acid
CAS Registry Number928-81-4
SMILES
OC(=O)CCCCC=O
InChI Identifier
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
InChI KeyPNPPVRALIYXJBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Straight chain fatty acid
  • Alpha-hydrogen aldehyde
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
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 Solubility29.8 g/LALOGPS
logP0.42ALOGPS
logP0.33ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)4.48ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity31.81 m³·mol⁻¹ChemAxon
Polarizability13.32 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]+129.16131661259
DarkChem[M-H]-123.31331661259
DeepCCS[M+H]+129.97630932474
DeepCCS[M-H]-127.75830932474
DeepCCS[M-2H]-163.60330932474
DeepCCS[M+Na]+138.57830932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.832859911
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. Predicted by Afia on May 17, 2022.2.65 minutes32390414
Predicted by Siyang on May 30, 20229.471 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.49 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid76.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1256.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid317.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid307.3 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 Acid370.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid760.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid279.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid938.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate542.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water246.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Adipate semialdehydeOC(=O)CCCCC=O2242.5Standard polar33892256
Adipate semialdehydeOC(=O)CCCCC=O1026.3Standard non polar33892256
Adipate semialdehydeOC(=O)CCCCC=O1184.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Adipate semialdehyde,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC=O1279.0Semi standard non polar33892256
Adipate semialdehyde,1TMS,isomer #2C[Si](C)(C)OC=CCCCC(=O)O1400.7Semi standard non polar33892256
Adipate semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C1465.9Semi standard non polar33892256
Adipate semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C1439.5Standard non polar33892256
Adipate semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C1528.5Standard polar33892256
Adipate semialdehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC=O1519.2Semi standard non polar33892256
Adipate semialdehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O1652.8Semi standard non polar33892256
Adipate semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C1882.5Semi standard non polar33892256
Adipate semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C1878.1Standard non polar33892256
Adipate semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C1789.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adipate semialdehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aru-9100000000-2e4ea40055a35c1a39c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adipate semialdehyde GC-MS (1 TMS) - 70eV, Positivesplash10-0076-9600000000-f6045459ae7ea2c05e1a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adipate semialdehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adipate semialdehyde 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 - Adipate semialdehyde 10V, Positive-QTOFsplash10-03di-2900000000-e4846c918bd86e8ad81d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Positive-QTOFsplash10-03dr-9500000000-96dbf4ca779b71f9a84b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Positive-QTOFsplash10-0006-9000000000-4c6838822f8b78f24b692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Negative-QTOFsplash10-004i-1900000000-42b217c60c3cfe90285b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Negative-QTOFsplash10-01t9-4900000000-ee529e88593da368017e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Negative-QTOFsplash10-0006-9000000000-675d5ad3419d73c75c552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Positive-QTOFsplash10-01p9-9200000000-2041a85784934bc9906d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Positive-QTOFsplash10-05mo-9000000000-65b8e816b104e8e2ba342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Positive-QTOFsplash10-0006-9000000000-3b3a65665b8b5df242d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Negative-QTOFsplash10-01t9-1900000000-1177328a289f7bb588192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Negative-QTOFsplash10-03el-9600000000-b4261ddef35b4c94899e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Negative-QTOFsplash10-0006-9000000000-c0aee2e627df9f8d2be42021-09-22Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB029197
KNApSAcK IDNot Available
Chemspider ID389748
KEGG Compound IDC06102
BioCyc ID6-OXO-HEXANOATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440918
PDB IDNot Available
ChEBI ID2490
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Alcohol dehydrogenase [NADP(+)]
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of a variety of aromatic and aliphatic aldehydes to their corresponding alcohols. Catalyzes the reduction of mevaldate to mevalonic acid and of glyceraldehyde to glycerol. Has broad substrate specificity. In vitro substrates include succinic semialdehyde, 4-nitrobenzaldehyde, 1,2-naphthoquinone, methylglyoxal, and D-glucuronic acid. Plays a role in the activation of procarcinogens, such as polycyclic aromatic hydrocarbon trans-dihydrodiols, and in the metabolism of various xenobiotics and drugs, including the anthracyclines doxorubicin (DOX) and daunorubicin (DAUN).
Gene Name:
AKR1A1
Uniprot ID:
P14550
Molecular weight:
36572.71
Reactions
6-Hydroxyhexanoic acid + NADP → Adipate semialdehyde + NADPH + Hydrogen Iondetails