MiMeDB: Showing metabocard for 12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid (MMDBc0011795)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:31:58 UTC

Update Date

2025-10-07 16:05:54 UTC

Metabolite ID

MMDBc0011795

Metabolite Identification

Common Name

12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid

Description

12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid is a metabolite belonging to the class of organic compounds known as phenolic acids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105312D          

 32 32  0  0  0  0            999 V2000
   -4.2868    0.0000    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
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32  7  1  0  0  0  0
M  END


  Mrv1652305152105312D          

 32 32  0  0  0  0            999 V2000
   -4.2868    0.0000    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
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011795

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C(C(C)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N)C=C1)=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+

> <INCHI_KEY>
KCSUEQGOSJTUAZ-YDFGWWAZSA-N

> <FORMULA>
C22H31NO5

> <MOLECULAR_WEIGHT>
389.492

> <EXACT_MASS>
389.220223102

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.892854508010615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.3735895887094927

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.696013038977728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.747223609949463

> <JCHEM_PKA_STRONGEST_BASIC>
2.972462663648846

> <JCHEM_POLAR_SURFACE_AREA>
120.85

> <JCHEM_REFRACTIVITY>
112.4272

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0     -12.003   3.850   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0     -13.337   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0     -10.669   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0     -14.670   3.850   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6   29                                                  
CONECT    5    4    7   30                                                  
CONECT    6    4   19   31                                                  
CONECT    7    5   22   32                                                  
CONECT    8   10   17                                                       
CONECT    9   11   17                                                       
CONECT   10    8   18                                                       
CONECT   11    9   18                                                       
CONECT   12   14   15                                                       
CONECT   13   20   21                                                       
CONECT   14    1   12   19                                                  
CONECT   15    2   12   20                                                  
CONECT   16    3   19   24                                                  
CONECT   17    8    9   21                                                  
CONECT   18   10   11   23                                                  
CONECT   19    6   14   16                                                  
CONECT   20   13   15   25                                                  
CONECT   21   13   17   26                                                  
CONECT   22    7   27   28                                                  
CONECT   23   18                                                            
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₃₁NO₅

Average Mass

389.492

Monoisotopic Mass

389.220223102

IUPAC Name

(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

Traditional Name

(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C(C)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N)C=C1)=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+

InChI Key

KCSUEQGOSJTUAZ-YDFGWWAZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alkyl-phenylketone
Butyrophenone
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Aniline or substituted anilines
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Keto fatty acid
Benzenoid
Unsaturated fatty acid
Monocyclic benzene moiety
Beta-hydroxy ketone
Secondary alcohol
Amino acid
Ketone
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Primary amine
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.43 m³·mol⁻¹	ChemAxon
Polarizability	43.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	159.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	38.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	511.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	463.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	477.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	205.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2263.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	74.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	367.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	408.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	179.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	162.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	157.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	206.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	107.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	428.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1283.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1123.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_1	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N)C=C1	standard non polar	2025-10-23	1258.55
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_2	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2230.84
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_3	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N)C=C1	standard non polar	2025-10-23	1338.71
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_4	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2182.94
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_5	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N)C=C1	standard non polar	2025-10-23	1928.89
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_6	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1841.55
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_7	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2181.36
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_8	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1262.34
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_9	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2566.14
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_10	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1789.84
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_11	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard non polar	2025-10-23	963.317
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_12	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1289.26
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_13	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1659.22
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_14	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2367.27
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_15	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard non polar	2025-10-23	833.379
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_16	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1929.78
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_17	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1492.6
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_18	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2720.35
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_19	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	758.125
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_20	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2536.43
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_21	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2655.29
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_22	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1641.1
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_23	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2675.23
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_1	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N)C=C1	standard polar	2025-10-23	2536.77
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_2	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2128.96
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_3	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N)C=C1	standard polar	2025-10-23	1966.54
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_4	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard polar	2025-10-23	2195.16
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_5	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N)C=C1	standard polar	2025-10-23	3083.5
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_6	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2194.24
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_7	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard polar	2025-10-23	1089.35
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_8	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2009.73
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_9	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	1762.0
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_10	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard polar	2025-10-23	1846.73
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_11	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard polar	2025-10-23	1160.37
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_12	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	3162.33
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_13	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	standard polar	2025-10-23	1725.09
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_14	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	1754.11
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_15	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard polar	2025-10-23	2921.22
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_16	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	1747.84
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_17	CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2748.44
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_18	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard polar	2025-10-23	3152.53
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_19	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2228.1
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_20	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(O)CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	standard polar	2025-10-23	64.0574
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_21	CC(CC(C)C(/C=C/C=C/C(=O)O)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	1366.3
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_22	CC(O)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)CC(C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2024.57
Gas Chromatography	12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid_TMS_23	CC(CC(C)C(/C=C/C=C/C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)C(CC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	standard polar	2025-10-23	2280.36

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9706003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11531220

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid (MMDBc0011795)

MOL for #<Metabolite:0x00007f9acd29fcb0>

3D MOL for #<Metabolite:0x00007f9acd29fcb0>

3D SDF for #<Metabolite:0x00007f9acd29fcb0>

3D-SDF for #<Metabolite:0x00007f9acd29fcb0>

PDB for #<Metabolite:0x00007f9acd29fcb0>

3D PDB for #<Metabolite:0x00007f9acd29fcb0>

SMILES for #<Metabolite:0x00007f9acd29fcb0>

INCHI for #<Metabolite:0x00007f9acd29fcb0>

Structure for #<Metabolite:0x00007f9acd29fcb0>

3D Structure for #<Metabolite:0x00007f9acd29fcb0>