NP-MRD: Showing NP-Card for Aseanostatin P5 (NP0006221)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:06 UTC

Updated at

2021-07-15 16:54:10 UTC

NP-MRD ID

NP0006221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aseanostatin P5

Provided By

NPAtlas

Description

(12S)-12-Methyltetradecanoic acid is also known as 12-mta CPD or aseanostatin P5. Aseanostatin P5 is found in Antirrhinum majus, bacterium and Pinus sibirica. Aseanostatin P5 was first documented in 1991 (PMID: 1648056). Based on a literature review very few articles have been published on (12S)-12-Methyltetradecanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 47 46  0  0  0  0            999 V2000
    6.4707    0.7691   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.7109   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8157   -0.4111    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1902   -1.7474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4235    0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3699   -0.6035   -0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792   -0.6142    0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6362    0.6361    1.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7419    0.5487    1.7722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7475    0.3345    0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1648    0.2663    1.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0800    0.0462    0.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4735   -0.0236    0.5487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4859   -0.2409   -0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5473    0.8278   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.8601   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.6581   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    1.5968   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.1986   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0303   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    0.4774   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.6882   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -0.2181    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.6711   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.4438   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2241    0.5368    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4707    0.7691   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.7109   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.4111    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1902   -1.7474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4235    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6035   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6362    0.6361    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2241    0.5368    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.2939    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118263D          

 47 46  0  0  0  0            999 V2000
    6.4707    0.7691   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.7109   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8157   -0.4111    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1902   -1.7474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4235    0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

> <INCHI_KEY>
XKLJLHAPJBUBNL-AWEZNQCLSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.403

> <EXACT_MASS>
242.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.341306695752344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S)-12-methyltetradecanoic acid

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
5.6544645440000005

> <ALOGPS_LOGS>
-5.61

> <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>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-12-methyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4707    0.7691   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.7109   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.4111    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1902   -1.7474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4235    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6035   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.6142    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.6361    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.5487    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.3345    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.2663    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.0462    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.0236    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.2409   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    0.8278   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.8601   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.6581   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    1.5968   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.1986   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0303   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    0.4774   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.6882   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -0.2181    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.6711   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.4438   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -2.1870    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.5368    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.2939    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.1652   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.5978   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.5330    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.6984   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.8872    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.5005    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    1.4594    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3030    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.1172   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.6871    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    1.1905    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6090    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.8777   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.8667   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282   -0.8837    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    0.9141    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5064   -0.3460   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.2105   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4228    0.7348   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 22  1  0
  3 23  1  1
  4 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                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.471   0.769  -1.059  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.018   0.711  -0.637  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.816  -0.411   0.359  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.190  -1.747  -0.236  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.412  -0.424   0.912  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370  -0.604  -0.141  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.979  -0.614   0.463  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.636   0.636   1.181  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.742   0.549   1.772  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.748   0.335   0.691  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.165   0.266   1.241  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.080   0.046   0.026  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.473  -0.024   0.549  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.486  -0.241  -0.527  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.547   0.828  -1.543  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.844   1.860  -1.483  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.440   0.658  -2.614  0.00  0.00           O+0
HETATM   18  H   UNK     0       6.614   1.597  -1.784  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.785  -0.199  -1.473  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.044   1.030  -0.126  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.408   0.477  -1.535  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.742   1.688  -0.242  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.515  -0.218   1.197  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.382  -1.671  -1.326  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.332  -2.444  -0.030  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.063  -2.187   0.281  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.224   0.537   1.437  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.341  -1.294   1.606  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.380   0.165  -0.924  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.486  -1.598  -0.652  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.820  -1.533   1.060  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.272  -0.698  -0.418  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.318   0.887   2.018  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.721   1.500   0.479  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.975   1.459   2.384  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.773  -0.303   2.515  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.637   1.117  -0.078  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.570  -0.687   0.254  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.426   1.190   1.767  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.241  -0.609   1.901  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.768  -0.878  -0.499  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.960   0.867  -0.700  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.528  -0.884   1.263  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.726   0.914   1.104  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.506  -0.346  -0.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.281  -1.210  -1.051  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.423   0.735  -2.479  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   21   22                                             
CONECT    3    2    4    5   23                                             
CONECT    4    3   24   25   26                                             
CONECT    5    3    6   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   45   46                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   47                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   17                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

RDKit          3D

47 46  0  0  0  0  0  0  0  0999 V2000
    6.4707    0.7691   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.7109   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.4111    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1902   -1.7474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.4235    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6035   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.6142    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.6361    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.5487    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.3345    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.2663    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.0462    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.0236    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.2409   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    0.8278   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.8601   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.6581   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    1.5968   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.1986   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0303   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    0.4774   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.6882   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -0.2181    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.6711   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.4438   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -2.1870    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.5368    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.2939    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.1652   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.5978   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.5330    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.6984   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.8872    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.5005    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    1.4594    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3030    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.1172   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.6871    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    1.1905    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6090    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.8777   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.8667   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282   -0.8837    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    0.9141    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5064   -0.3460   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -1.2105   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4228    0.7348   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 22  1  0
  3 23  1  1
  4 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

View in JSmol View NMR Assignments

Synonyms

Value	Source
(12S)-12-Methyltetradecanoate	Generator
12-Methyltetradecanoic acid	MeSH
12-MTA CPD	MeSH
Aseanostatin P5	MeSH
Aseanostatin P5, (S)-isomer	MeSH
(12S)-12-Methyltetradecanoic acid	PhytoBank
(S)-12-Methyltetradecanoic acid	PhytoBank
(S)-AC15:0 fatty acid	PhytoBank
(±)-12-Methyltetradecanoic acid	PhytoBank
12-Methylmyristic acid	PhytoBank
Anteiso-C15	PhytoBank
Anteiso-C15:0	PhytoBank
Anteisopentadecanoic acid	PhytoBank
C15-Anteiso acid	PhytoBank
Sarcinic acid	PhytoBank
a15:0	PhytoBank
a15:0 (anteisotetradecanoic acid)	PhytoBank
ai-Pentadecanoic acid	PhytoBank
FA(a-15:0)	PhytoBank

Chemical Formula

C₁₅H₃₀O₂

Average Mass

242.4030 Da

Monoisotopic Mass

242.22458 Da

IUPAC Name

(12S)-12-methyltetradecanoic acid

Traditional Name

(12S)-12-methyltetradecanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

InChI Key

XKLJLHAPJBUBNL-AWEZNQCLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antirrhinum majus	LOTUS Database	35616633
Bacterium; sewage; soil	NPAtlas	1648056
Pinus sibirica	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.48	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	31.34 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

External Links

NPAtlas ID

NPA020667

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

16048574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishida-Okawara A, Kimoto Y, Watanabe K, Tokuda K, Shibata M, Masuda K, Takano Y, Kawaguchi K, Akagawa H, Nilubol N, et al.: Purification and characterization of aseanostatins: actinomycete-derived fatty acid inhibitors to myeloperoxidase release from human polymorphonuclear leukocytes. J Antibiot (Tokyo). 1991 May;44(5):524-32. doi: 10.7164/antibiotics.44.524. [PubMed:1648056 ]

Showing NP-Card for Aseanostatin P5 (NP0006221)

MOL for NP0006221 (Aseanostatin P5)

3D MOL for NP0006221 (Aseanostatin P5)

3D SDF for NP0006221 (Aseanostatin P5)

3D-SDF for NP0006221 (Aseanostatin P5)

PDB for NP0006221 (Aseanostatin P5)

3D PDB for NP0006221 (Aseanostatin P5)

SMILES for NP0006221 (Aseanostatin P5)

INCHI for NP0006221 (Aseanostatin P5)

Structure for NP0006221 (Aseanostatin P5)

3D Structure for NP0006221 (Aseanostatin P5)