MiMeDB: Showing metabocard for 13,14-Dimethyloctacosanedioic acid (MMDBc0006024)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:24:16 UTC

Update Date

2025-10-07 16:05:06 UTC

Metabolite ID

MMDBc0006024

Metabolite Identification

Common Name

13,14-Dimethyloctacosanedioic acid

Description

13,14-Dimethyloctacosanedioic acid is a dicarboxylic acid, a chemical class characterized by the presence of two carboxyl functional groups. This compound is a metabolite that has been identified in various biological contexts, particularly in studies involving marine organisms. For instance, it was reported in the context of the marine bacterium, maritima, highlighting its potential ecological and biochemical significance (PMID:9098079 ). Dicarboxylic acids like 13,14-dimethyloctacosanedioic acid play crucial roles in metabolic pathways, influencing lipid metabolism and cellular processes. The presence of methyl groups at the 13th and 14th carbon positions suggests that this compound may exhibit unique physicochemical properties, potentially affecting its biological activity and interactions within metabolic networks. Understanding the role and mechanisms of such metabolites can provide insights into their functions in various organisms and their potential applications in biotechnology and medicine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101242D          

 34 33  0  0  0  0            999 V2000
    9.3987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 30  1  0  0  0  0
M  END


  Mrv1652305152101242D          

 34 33  0  0  0  0            999 V2000
    9.3987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006024

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCCCCCCCCCCCCC(O)=O)C(C)CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)

> <INCHI_KEY>
BWSMSGXFEDFDNR-UHFFFAOYSA-N

> <FORMULA>
C30H58O4

> <MOLECULAR_WEIGHT>
482.79

> <EXACT_MASS>
482.433510348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.01095299895759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,14-dimethyloctacosanedioic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
10.845203185333332

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
143.05820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dimethyloctacosanedioic 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      17.544  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.210   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.546  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.214  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.879  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.209  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.212  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.548  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.877  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.544  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.210   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.216  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.549   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      36.216  -1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    4   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27    1   23   28                                                  
CONECT   28    2   24   27                                                  
CONECT   29   25   31   32                                                  
CONECT   30   26   33   34                                                  
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

Synonyms

Value	Source
13,14-Dimethyloctacosanedioate	Generator

Molecular Formula

C₃₀H₅₈O₄

Average Mass

482.79

Monoisotopic Mass

482.433510348

IUPAC Name

13,14-dimethyloctacosanedioic acid

Traditional Name

13,14-dimethyloctacosanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCC(O)=O)C(C)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)

InChI Key

BWSMSGXFEDFDNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.8e-05 g/L	ALOGPS
logP	9.11	ALOGPS
logP	10.85	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	143.06 m³·mol⁻¹	ChemAxon
Polarizability	64.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	146.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	55.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	865.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1308.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1477.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	837.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4385.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	113.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	405.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1117.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	724.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	367.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	347.3
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	863.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	839.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	671.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2667.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3084.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_1	CC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)C(C)CCCCCCCCCCCC(=O)O	standard non polar	2025-10-23	2744.67
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_2	CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1187.79
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_3	CC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)C(C)CCCCCCCCCCCC(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2671.5
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_1	CC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)C(C)CCCCCCCCCCCC(=O)O	standard polar	2025-10-23	2075.9
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_2	CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O[Si](C)(C)C	standard polar	2025-10-23	1646.21
Gas Chromatography	13,14-Dimethyloctacosanedioic acid_TMS_3	CC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)C(C)CCCCCCCCCCCC(=O)O[Si](C)(C)C	standard polar	2025-10-23	2253.83

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
Archaea	Euryarchaeota	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

28573236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57495473

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 13,14-Dimethyloctacosanedioic acid (MMDBc0006024)

MOL for #<Metabolite:0x00007f9a9caf3398>

3D MOL for #<Metabolite:0x00007f9a9caf3398>

3D SDF for #<Metabolite:0x00007f9a9caf3398>

3D-SDF for #<Metabolite:0x00007f9a9caf3398>

PDB for #<Metabolite:0x00007f9a9caf3398>

3D PDB for #<Metabolite:0x00007f9a9caf3398>

SMILES for #<Metabolite:0x00007f9a9caf3398>

INCHI for #<Metabolite:0x00007f9a9caf3398>

Structure for #<Metabolite:0x00007f9a9caf3398>

3D Structure for #<Metabolite:0x00007f9a9caf3398>