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Showing metabocard for Triacetic acid (HMDB0259137)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:36:02 UTC
Update Date2021-09-26 23:16:30 UTC
HMDB IDHMDB0259137
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriacetic acid
Descriptiontriacetic acid, also known as triacetate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. triacetic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on triacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259137 (Triacetic acid)

 
  Mrv1533007211514582D          
 
 10  9  0  0  0  0            999 V2000
    8.5389  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259  -11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534  -10.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114  -10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
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3D MOL for HMDB0259137 (Triacetic acid)

HMDB0259137
     RDKit          3D
Triacetic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9703    0.2289    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7372    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.8301    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -0.4280   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.0385    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.0094    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    0.2963   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.6462    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.7964    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.3514    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.1489    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.2001    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    0.4465    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.2974   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4098   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.1480   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -0.6220   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -0.6256    1.1536 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  2  0
  5  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
  4 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0259137 (Triacetic acid)

 
  Mrv1533007211514582D          
 
 10  9  0  0  0  0            999 V2000
    8.5389  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969  -11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259  -11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534  -10.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114  -10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)

> <INCHI_KEY>
ILJSQTXMGCGYMG-UHFFFAOYSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.126

> <EXACT_MASS>
144.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.109062966493653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dioxohexanoic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.22036222300000002

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.805908598597808

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9047713270500464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.234175409708307

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
32.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259137 (Triacetic acid)

HMDB0259137
     RDKit          3D
Triacetic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9703    0.2289    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7372    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.8301    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -0.4280   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.0385    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.0094    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    0.2963   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.6462    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.7964    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.3514    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.1489    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.2001    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    0.4465    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.2974   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4098   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.1480   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -0.6220   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -0.6256    1.1536 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  2  0
  5  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
  4 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0259137 (Triacetic acid)

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      15.939 -21.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.273 -20.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.607 -21.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.940 -20.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.274 -21.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.608 -20.713   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.942 -21.483   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.273 -19.174   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.940 -19.173   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.608 -19.174   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0259137 (Triacetic acid)

COMPND    HMDB0259137
HETATM    1  C1  UNL     1      -2.970   0.229   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.883  -0.737   0.298  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.884  -1.830   0.836  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.818  -0.428  -0.669  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.454  -0.039   0.020  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.568   0.009   1.219  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.603   0.296  -0.865  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.742   0.646   0.009  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.823   1.796   0.504  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.674  -0.351   0.232  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.814   1.149   0.100  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.969  -0.200   0.376  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.972   0.447   1.748  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.596  -1.297  -1.341  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.107   0.410  -1.309  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.341   1.148  -1.538  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.832  -0.622  -1.432  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.978  -0.626   1.154  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14   15
CONECT    5    6    6    7
CONECT    7    8   16   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0259137 (Triacetic acid)

CC(=O)CC(=O)CC(O)=O
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INCHI for HMDB0259137 (Triacetic acid)

InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TriacetateChEBI
3,5-Dioxo-hexanoic acidKegg
3,5-Dioxo-hexanoateGenerator
Chemical FormulaC6H8O4
Average Molecular Weight144.126
Monoisotopic Molecular Weight144.042258738
IUPAC Name3,5-dioxohexanoic acid
Traditional Nametriacetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
InChI KeyILJSQTXMGCGYMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • 1,3-diketone
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Beta-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP-0.28ALOGPS
logP0.22ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.43 m³·mol⁻¹ChemAxon
Polarizability13.11 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
DeepCCS[M+H]+128.68830932474
DeepCCS[M-H]-125.24630932474
DeepCCS[M-2H]-161.9830932474
DeepCCS[M+Na]+137.2530932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Triacetic acidCC(=O)CC(=O)CC(O)=O2471.5Standard polar33892256
Triacetic acidCC(=O)CC(=O)CC(O)=O1091.0Standard non polar33892256
Triacetic acidCC(=O)CC(=O)CC(O)=O1270.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Triacetic acid,2TMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1502.4Semi standard non polar33892256
Triacetic acid,2TMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1477.3Standard non polar33892256
Triacetic acid,2TMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1639.3Standard polar33892256
Triacetic acid,2TMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1477.4Semi standard non polar33892256
Triacetic acid,2TMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1465.6Standard non polar33892256
Triacetic acid,2TMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1598.8Standard polar33892256
Triacetic acid,2TMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1493.4Semi standard non polar33892256
Triacetic acid,2TMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1466.6Standard non polar33892256
Triacetic acid,2TMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1652.0Standard polar33892256
Triacetic acid,2TMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1443.7Semi standard non polar33892256
Triacetic acid,2TMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1462.3Standard non polar33892256
Triacetic acid,2TMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1685.3Standard polar33892256
Triacetic acid,2TMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1633.8Semi standard non polar33892256
Triacetic acid,2TMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1539.8Standard non polar33892256
Triacetic acid,2TMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1838.5Standard polar33892256
Triacetic acid,2TMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1550.4Semi standard non polar33892256
Triacetic acid,2TMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1528.2Standard non polar33892256
Triacetic acid,2TMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1882.3Standard polar33892256
Triacetic acid,2TMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1527.6Semi standard non polar33892256
Triacetic acid,2TMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1506.8Standard non polar33892256
Triacetic acid,2TMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C1783.2Standard polar33892256
Triacetic acid,3TMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1680.0Semi standard non polar33892256
Triacetic acid,3TMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1615.8Standard non polar33892256
Triacetic acid,3TMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1563.0Standard polar33892256
Triacetic acid,3TMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1573.1Semi standard non polar33892256
Triacetic acid,3TMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1571.2Standard non polar33892256
Triacetic acid,3TMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1562.6Standard polar33892256
Triacetic acid,3TMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1560.8Semi standard non polar33892256
Triacetic acid,3TMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1554.4Standard non polar33892256
Triacetic acid,3TMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1559.8Standard polar33892256
Triacetic acid,2TBDMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1943.2Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1922.0Standard non polar33892256
Triacetic acid,2TBDMS,isomer #1CC(=CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1912.2Standard polar33892256
Triacetic acid,2TBDMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1917.5Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1873.9Standard non polar33892256
Triacetic acid,2TBDMS,isomer #2CC(=O)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1881.0Standard polar33892256
Triacetic acid,2TBDMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1931.5Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1899.9Standard non polar33892256
Triacetic acid,2TBDMS,isomer #3CC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1919.6Standard polar33892256
Triacetic acid,2TBDMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1880.8Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1883.5Standard non polar33892256
Triacetic acid,2TBDMS,isomer #4C=C(CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1948.2Standard polar33892256
Triacetic acid,2TBDMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2113.3Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1969.8Standard non polar33892256
Triacetic acid,2TBDMS,isomer #5CC(=CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2031.6Standard polar33892256
Triacetic acid,2TBDMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2006.4Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1925.6Standard non polar33892256
Triacetic acid,2TBDMS,isomer #6C=C(CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2066.0Standard polar33892256
Triacetic acid,2TBDMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1965.9Semi standard non polar33892256
Triacetic acid,2TBDMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1906.5Standard non polar33892256
Triacetic acid,2TBDMS,isomer #7C=C(C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2010.1Standard polar33892256
Triacetic acid,3TBDMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2309.2Semi standard non polar33892256
Triacetic acid,3TBDMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2248.0Standard non polar33892256
Triacetic acid,3TBDMS,isomer #1CC(=CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1974.4Standard polar33892256
Triacetic acid,3TBDMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2223.6Semi standard non polar33892256
Triacetic acid,3TBDMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2141.5Standard non polar33892256
Triacetic acid,3TBDMS,isomer #2C=C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2004.6Standard polar33892256
Triacetic acid,3TBDMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2216.3Semi standard non polar33892256
Triacetic acid,3TBDMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2150.3Standard non polar33892256
Triacetic acid,3TBDMS,isomer #3C=C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2001.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9100000000-44ffa240a07834849dec2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacetic acid GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 10V, Positive-QTOFsplash10-056r-0900000000-ade598417a3ea0c47fbf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 20V, Positive-QTOFsplash10-0ars-9600000000-f2828da8e6a6ce9ea9e92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 40V, Positive-QTOFsplash10-052f-9100000000-dfa2df467e4973013b7f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 10V, Negative-QTOFsplash10-0007-8900000000-f6476a31e86a61a5eaad2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 20V, Negative-QTOFsplash10-052b-9200000000-3094719ef85ffac64d422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triacetic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-d3f99af5946187bc98892019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC00037933
Chemspider ID4573599
KEGG Compound IDC01757
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCellulose triacetate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16558
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]