MiMeDB: Showing metabocard for 13-Methylmyristic acid (MMDBc0000682)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:38 UTC

Update Date

2024-10-17 05:28:03 UTC

Metabolite ID

MMDBc0000682

Metabolite Identification

Common Name

13-Methylmyristic acid

Description

13-Methylmyristic acid (CAS# 2485-71-4), also known as 13-methyltetradecanoic acid, iso-pentadecanoic acid, 13-methyltetradecanoic acid, 13-MTD, or 13-MTDA, is an iso-fatty acid. It is used to study the induction of mitochondrial-mediated apoptosis via the AKT and MAPK pathways. 13-MTDA is used for the biosynthesis of methyl-branched polyhydroxyalkanoates

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061707
     RDKit          3D
13-Methylmyristic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.5227   -1.4497    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.1102   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.8473    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.5216   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.5772   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.5442   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.8455    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.2393   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.4503    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.0271   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.0321   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.0175   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.4368    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -0.3461    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.8604    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -0.6006    2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -1.6243    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -1.8756   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.1511    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.0769    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    0.3165   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    0.8065    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    0.5316    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.8838    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.2608   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.1197   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.1668   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.1729   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    2.2240   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.2607   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.5521    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.0227    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.5881   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0107   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2782    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2481    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.7231   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.6482    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.5590   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.4474   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    1.7176   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    1.6147    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.2357    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    1.2699    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.2905   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.2073   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -1.2983    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END


  Mrv1652309272007462D          

 17 16  0  0  0  0            999 V2000
10010.855710007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.571410007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.287010007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.000710007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.287010008.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.142010007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.426310007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.712710007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.997010007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.282110007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.567110007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.852110007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.137210007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.422310007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.707510007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.992410007.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.707510008.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000682

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)

> <INCHI_KEY>
ZOCYQVNGROEVLU-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.95831712464826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-methyltetradecanoic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
5.6544645440000005

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.43019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-methyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061707
     RDKit          3D
13-Methylmyristic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.5227   -1.4497    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.1102   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.8473    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.5216   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.5772   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.5442   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.8455    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.2393   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.4503    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.0271   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.0321   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.0175   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.4368    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -0.3461    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.8604    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -0.6006    2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -1.6243    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -1.8756   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.1511    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.0769    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    0.3165   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    0.8065    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    0.5316    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.8838    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.2608   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.1197   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.1668   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.1729   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    2.2240   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.2607   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.5521    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.0227    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.5881   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0107   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2782    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2481    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.7231   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.6482    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.5590   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.4474   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    1.7176   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    1.6147    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.2357    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    1.2699    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.2905   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.2073   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -1.2983    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8686.9318681.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8688.2678680.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8689.6028681.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8690.9358680.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8689.6028682.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8685.5988680.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8684.2628681.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8682.9308680.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8681.5948681.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8680.2608680.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8678.9258681.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8677.5918680.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.2568681.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8674.9228680.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.5878681.254   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8672.2528680.485   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8673.5878682.795   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0061707
HETATM    1  C1  UNL     1      -5.523  -1.450   0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.883  -0.110  -0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.851   0.847   0.793  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.613  -0.522  -0.971  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.815   0.577  -1.552  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.275   1.544  -0.565  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.360   0.845   0.414  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.211   0.239  -0.337  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.770  -0.450   0.590  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.873  -1.027  -0.257  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.640  -0.032  -1.059  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.318   1.017  -0.246  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.307   0.437   0.728  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.410  -0.346   0.064  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.316  -0.860   1.110  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.070  -0.601   2.307  1.00  0.00           O  
HETATM   17  O2  UNL     1       7.438  -1.624   0.831  1.00  0.00           O  
HETATM   18  H1  UNL     1      -6.017  -1.876  -0.718  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.206  -1.151   0.959  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.716  -2.077   0.555  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.592   0.316  -1.101  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.997   0.806   1.475  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.727   0.532   1.486  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.159   1.884   0.491  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.837  -1.261  -1.816  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.030  -1.120  -0.209  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.447   1.167  -2.309  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.942   0.173  -2.157  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.980   2.224  -0.087  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.615   2.261  -1.199  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.022   1.552   1.206  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.857   0.023   0.960  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.615  -0.588  -0.973  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.246   1.011  -0.948  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.270  -1.278   1.099  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.188   0.248   1.352  1.00  0.00           H  
HETATM   37  H20 UNL     1       1.378  -1.723  -0.997  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.509  -1.648   0.403  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.416  -0.559  -1.671  1.00  0.00           H  
HETATM   40  H23 UNL     1       1.977   0.447  -1.805  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.816   1.718  -0.952  1.00  0.00           H  
HETATM   42  H25 UNL     1       2.533   1.615   0.258  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.827  -0.236   1.464  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.799   1.270   1.283  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.960   0.291  -0.663  1.00  0.00           H  
HETATM   46  H29 UNL     1       4.917  -1.207  -0.480  1.00  0.00           H  
HETATM   47  H30 UNL     1       8.309  -1.298   1.273  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   16   17
CONECT   17   47
END

HMDB0061707
     RDKit          3D
13-Methylmyristic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.5227   -1.4497    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.1102   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.8473    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.5216   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.5772   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.5442   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.8455    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.2393   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.4503    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.0271   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.0321   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.0175   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.4368    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -0.3461    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.8604    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -0.6006    2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -1.6243    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -1.8756   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.1511    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.0769    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    0.3165   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    0.8065    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    0.5316    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.8838    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.2608   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.1197   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.1668   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.1729   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    2.2240   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.2607   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.5521    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.0227    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.5881   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0107   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2782    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2481    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.7231   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.6482    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.5590   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.4474   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    1.7176   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    1.6147    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.2357    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    1.2699    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.2905   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.2073   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -1.2983    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END

Synonyms

Value	Source
13-Methyl tetradecanoic acid	ChEBI
13-Methyl-tetradecansaeure	ChEBI
13-MTD	ChEBI
15:0 Iso	ChEBI
I-15:0	ChEBI
I-C15:0	ChEBI
Iso-C15	ChEBI
Iso-C15:0	ChEBI
Isopentadecylic acid	ChEBI
13-Methyl tetradecanoate	Generator
Isopentadecylate	Generator
13-Methylmyristate	Generator
13-Methylmyristic acid	ChEBI
Isopentadecanoate	Generator
Isopentadecanoic acid	PhytoBank
Subtilopentadecanoic acid	PhytoBank
FA(i-15:0)	PhytoBank

Molecular Formula

C₁₅H₃₀O₂

Average Mass

242.3975

Monoisotopic Mass

242.224580204

IUPAC Name

13-methyltetradecanoic acid

Traditional Name

13-methyltetradecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)

InChI Key

ZOCYQVNGROEVLU-UHFFFAOYSA-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
Branched fatty acid
Monocarboxylic 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

long-chain fatty acid (CHEBI:39250 )
branched-chain saturated fatty acid (CHEBI:39250 )
methyl-branched fatty acid (CHEBI:39250 )
Branched fatty acids (LMFA01020009 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	6.51	ALOGPS
logP	5.65	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.43 m³·mol⁻¹	ChemAxon
Polarizability	31.96 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-a718ed235f2631063da8	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009g-9320000000-6a18eca59cfac93266a6	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9710000000-e3d7a1db60fb66bff22e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-d7b6b48ef4c331d95ffd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00ks-9110000000-f8193f5742236c576546	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-cca32e42a47e4b696f39	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-5940000000-950ebd059677b7af6c41	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-4308827b5d89a05c4536	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-214214f0712a28c66f80	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006y-1390000000-f61a6f9acd473642362d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9410000000-e06e5492b24b5354ab88	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054o-9550000000-98c55c104aed0a745d59	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9100000000-87a8de746318939dfa31	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-2eb615c00de79998c7ec	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-38dfb1258573b0d6c7ff	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-0090000000-9f1b3b56d33c0058b2b5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9410000000-454d1761d4f34777e667	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
Acylcarnitine 13-Methyltetradecanoylcarnitine

Metabolic Reactions

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	Firmicutes	2	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	19038946
Animal	Milk	Bos taurus	FooDB	28219465
Animal	Milk	Bos taurus	FooDB	11556330

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0061707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151014

PDB ID

Not Available

ChEBI ID

39250

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Klein RA, Halliday D, Pittet PG: The use of 13-methyltetradecanoic acid as an indicator of adipose tissue turnover. Lipids. 1980 Aug;15(8):572-9. doi: 10.1007/BF02534181. [PubMed:7432103 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
HANSEN RP, SHORLAND FB, COOKE NJ: The branched-chain fatty acids of butterfat. IV. The isolation of (+)-12-methyltetradecanoic acid and of 13-methyltetradecanoic acid. Biochem J. 1954 Jun;57(2):297-301. doi: 10.1042/bj0570297. [PubMed:13172183 ]
Kniazeva M, Crawford QT, Seiber M, Wang CY, Han M: Monomethyl branched-chain fatty acids play an essential role in Caenorhabditis elegans development. PLoS Biol. 2004 Sep;2(9):E257. doi: 10.1371/journal.pbio.0020257. Epub 2004 Aug 31. [PubMed:15340492 ]
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Showing metabocard for 13-Methylmyristic acid (MMDBc0000682)

MOL for #<Metabolite:0x00007fdb4401ef88>

3D MOL for #<Metabolite:0x00007fdb4401ef88>

3D SDF for #<Metabolite:0x00007fdb4401ef88>

3D-SDF for #<Metabolite:0x00007fdb4401ef88>

PDB for #<Metabolite:0x00007fdb4401ef88>

3D PDB for #<Metabolite:0x00007fdb4401ef88>

SMILES for #<Metabolite:0x00007fdb4401ef88>

INCHI for #<Metabolite:0x00007fdb4401ef88>

Structure for #<Metabolite:0x00007fdb4401ef88>

3D Structure for #<Metabolite:0x00007fdb4401ef88>