NP-MRD: Showing NP-Card for LMA-P3 (NP0010330)

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Record Information

Version

2.0

Created at

2021-01-05 19:53:04 UTC

Updated at

2021-07-15 17:05:47 UTC

NP-MRD ID

NP0010330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LMA-P3

Provided By

NPAtlas

Description

Methyl 2,3,5-trihydroxytridecanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. LMA-P3 is found in Phomopsis. LMA-P3 was first documented in 2011 (PMID: 21924749). Based on a literature review very few articles have been published on methyl 2,3,5-trihydroxytridecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 47 46  0  0  0  0            999 V2000
    4.2238    2.4045   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.3659   -0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7354    0.2419    0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7363   -0.7095    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4529   -0.0999   -0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4213   -1.0976   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0810   -2.1429    0.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5179   -1.5408    1.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7393   -0.7473    1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2509    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.4349    0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0985   -0.6286    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0571   -1.4584   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.6476   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1119    1.5388    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.2472   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    2.3905    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.5170   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.1222   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    3.4545   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    2.4473   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    2.2948   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    1.9409    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.9674   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.3122    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.6342    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.2130   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4938    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.5498   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0186   -2.6683    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5764    2.2436    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144    0.7539   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5329    2.2380   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 38  1  0  0  0  0
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 13 42  1  0  0  0  0
 14 43  1  6  0  0  0
 15 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    4.2238    2.4045   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.3659   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.2419    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.7095    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.0999   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.0976   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5179   -1.5408    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.7473    1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2509    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.4349    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1119    1.5388    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7831    0.9674   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3931    0.6342    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.2130   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4938    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242107373D          

 47 46  0  0  0  0            999 V2000
    4.2238    2.4045   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.3659   -0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7354    0.2419    0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7363   -0.7095    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 40  1  0  0  0  0
 12 41  1  1  0  0  0
 13 42  1  0  0  0  0
 14 43  1  6  0  0  0
 15 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010330

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3/t11-,12-,13-/m0/s1

> <INCHI_KEY>
LPKQGWADLRMPAX-UHFFFAOYSA-N

> <FORMULA>
C14H28O5

> <MOLECULAR_WEIGHT>
276.373

> <EXACT_MASS>
276.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.057849263106352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S,5S)-2,3,5-trihydroxytridecanoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6632887779999992

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.581497027610432

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.745181117814694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.723371147621907

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
72.5293

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,5S)-2,3,5-trihydroxytridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    4.2238    2.4045   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.3659   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.2419    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.7095    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.0999   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.0976   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -2.1429    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.5408    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.7473    1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2509    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.4349    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.6286    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0571   -1.4584   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.6476   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1119    1.5388    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.2472   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    2.3905    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.5170   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.1222   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    3.4545   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    2.4473   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    2.2948   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    1.9409    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.9674   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.3122    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.6342    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.2130   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4938    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.5498   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.5242    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -0.5125   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.5806   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -2.6683    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -2.9499   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.3566    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.8625    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.1657    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.6576    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.7180   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -2.3985    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.3824    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -1.7045   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.3750   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.2436    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144    0.7539   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    0.8564   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    2.2380   -1.1586 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  6
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 19 45  1  0
 19 46  1  0
 19 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       4.224   2.405  -0.592  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.215   1.366  -0.180  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.735   0.242   0.662  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.736  -0.710   0.120  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.453  -0.100  -0.252  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.421  -1.098  -0.759  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.081  -2.143   0.249  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.518  -1.541   1.498  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.739  -0.747   1.302  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.148  -0.251   2.532  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.839  -1.435   0.628  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.099  -0.629   0.465  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.057  -1.458  -0.205  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.955   0.648  -0.310  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.112   1.539   0.276  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.319   1.247  -0.407  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.529   2.390   0.016  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.350   0.517  -0.974  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.634   1.122  -1.048  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.668   3.454  -0.472  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.295   2.447  -0.036  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.005   2.295  -1.688  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.046   1.941   0.351  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.783   0.967  -1.091  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.693  -0.312   0.979  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.393   0.634   1.691  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.241  -1.213  -0.763  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.615  -1.494   0.940  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.635   0.550  -1.151  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.054   0.524   0.543  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.510  -0.513  -0.998  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.754  -1.581  -1.700  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.019  -2.668   0.527  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.430  -2.950  -0.171  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.381  -2.357   2.238  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.292  -0.863   1.914  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.463   0.166   0.691  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.001  -0.658   2.813  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.535  -1.718  -0.431  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.156  -2.398   1.071  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.580  -0.382   1.437  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.616  -1.704  -1.061  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.642   0.375  -1.344  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.576   2.244   0.781  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.114   0.754  -1.974  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.200   0.856  -0.134  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.533   2.238  -1.159  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9    8   10   11   37                                             
CONECT   10    9   38                                                       
CONECT   11    9   12   39   40                                             
CONECT   12   11   13   14   41                                             
CONECT   13   12   42                                                       
CONECT   14   12   15   16   43                                             
CONECT   15   14   44                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   45   46   47                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
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
    4.2238    2.4045   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.3659   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.2419    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.7095    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.0999   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.0976   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -2.1429    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.5408    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.7473    1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477   -0.2509    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.4349    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.6286    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0571   -1.4584   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.6476   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1119    1.5388    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.2472   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    2.3905    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.5170   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.1222   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    3.4545   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    2.4473   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    2.2948   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    1.9409    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.9674   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.3122    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.6342    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.2130   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4938    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.5498   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.5242    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -0.5125   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.5806   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -2.6683    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -2.9499   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.3566    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.8625    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.1657    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.6576    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.7180   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -2.3985    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.3824    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -1.7045   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.3750   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.2436    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144    0.7539   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    0.8564   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    2.2380   -1.1586 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  6
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2,3,5-trihydroxytridecanoic acid	Generator

Chemical Formula

C₁₄H₂₈O₅

Average Mass

276.3730 Da

Monoisotopic Mass

276.19367 Da

IUPAC Name

methyl (2S,3S,5S)-2,3,5-trihydroxytridecanoate

Traditional Name

methyl (2S,3S,5S)-2,3,5-trihydroxytridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)CC(O)C(O)C(=O)OC

InChI Identifier

InChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3

InChI Key

LPKQGWADLRMPAX-UHFFFAOYSA-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
Phomopsis	NPAtlas	21924749

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Monosaccharide
Hydroxy acid
Methyl ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	2.06	ALOGPS
logP	1.66	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.53 m³·mol⁻¹	ChemAxon
Polarizability	31.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005482

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56839943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Adelin E, Servy C, Cortial S, Levaique H, Martin MT, Retailleau P, Le Goff G, Bussaban B, Lumyong S, Ouazzani J: Isolation, structure elucidation and biological activity of metabolites from Sch-642305-producing endophytic fungus Phomopsis sp. CMU-LMA. Phytochemistry. 2011 Dec;72(18):2406-12. doi: 10.1016/j.phytochem.2011.08.010. Epub 2011 Sep 15. [PubMed:21924749 ]

Showing NP-Card for LMA-P3 (NP0010330)

MOL for NP0010330 (LMA-P3)

3D MOL for NP0010330 (LMA-P3)

3D SDF for NP0010330 (LMA-P3)

3D-SDF for NP0010330 (LMA-P3)

PDB for NP0010330 (LMA-P3)

3D PDB for NP0010330 (LMA-P3)

SMILES for NP0010330 (LMA-P3)

INCHI for NP0010330 (LMA-P3)

Structure for NP0010330 (LMA-P3)

3D Structure for NP0010330 (LMA-P3)