NP-MRD: Showing NP-Card for 3-methyl-2,2-dioctadecylbutanedioic acid (NP0281202)

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Record Information

Version

1.0

Created at

2022-09-09 07:24:24 UTC

Updated at

2022-09-09 07:24:24 UTC

NP-MRD ID

NP0281202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methyl-2,2-dioctadecylbutanedioic acid

Description

3-Methyl-2,2-dioctadecylbutanedioic acid 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. 3-methyl-2,2-dioctadecylbutanedioic acid is found in Fomes fomentarius. 3-Methyl-2,2-dioctadecylbutanedioic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500182D          

 45 44  0  0  0  0            999 V2000
   -5.6269    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

125124  0  0  0  0  0  0  0  0999 V2000
   14.4318    3.8779   -2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    3.3671   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6735    2.2587   -2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7863    1.7278   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8853    0.6321   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    0.9562   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    2.0459   -2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0624    1.7446   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    0.4852   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791    0.2367   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    0.1233    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.2617    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    0.4129    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.4440    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    0.9894    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.8742    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.6354    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.7842    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -2.1543    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -2.0416    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -1.3041    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -1.2418    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -2.4656    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -3.6247    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -3.3940    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5752   -2.9635    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710   -2.7235   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -2.3513   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8055   -1.1231   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    0.1332   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284    0.4060   -2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9056    0.5520   -2.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5393    1.6639   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9553    3.0222   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    4.1149   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0999    4.1995   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6547    5.3199   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.8604    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -2.3316    3.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -4.1143    2.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.9655    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -4.3619    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -3.1910    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.9944   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -3.6107    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033    3.2239   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1392    4.9279   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4916    3.7772   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2957    2.5608   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -0.2475   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3480    0.0201   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    2.1399   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066    3.0274   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    2.6449   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989    1.6033   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111   -0.3537   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8090    1.2385   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5904    1.1791    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7450    1.5377    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2872   -5.0174    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -4.8259   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -4.3394   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.5534    1.3918 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 19 41  1  0
 41 42  1  0
 41 43  1  0
 43 45  1  0
 43 44  2  0
 19 38  1  0
 38 40  1  0
 38 39  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 24 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 28 99  1  0
 28100  1  0
 29101  1  0
 29102  1  0
 30103  1  0
 30104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 35113  1  0
 35114  1  0
 36115  1  0
 36116  1  0
 37117  1  0
 37118  1  0
 37119  1  0
 41121  1  6
 42122  1  0
 42123  1  0
 42124  1  0
 45125  1  0
 40120  1  0
M  END


  Mrv1533004171500182D          

 45 44  0  0  0  0            999 V2000
   -5.6269    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
HMUUCDMJEVHRMW-UHFFFAOYSA-N

> <FORMULA>
C41H80O4

> <MOLECULAR_WEIGHT>
637.087

> <EXACT_MASS>
636.605661056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0516062575394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,2-dioctadecylbutanedioic acid

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
16.358838501333334

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.057155840452146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6096974073383805

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
193.62100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2,2-dioctadecylbutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -10.504  12.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.170  13.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.836  12.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.503  13.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.169  12.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.835  13.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.502  12.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.168  13.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.166  12.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.500  13.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.833  12.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.167  13.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.501  12.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.834  13.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.168  12.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.502  13.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.835  12.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.835  10.876   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.169  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.399   8.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.169   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.859   8.772   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.089  10.106   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.089   7.438   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.939  11.439   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.479  11.439   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.169  12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38   43                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   19   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
3-Methyl-2,2-dioctadecylbutanedioate	Generator
Fomentarate	Generator

Chemical Formula

C₄₁H₈₀O₄

Average Mass

637.0870 Da

Monoisotopic Mass

636.60566 Da

IUPAC Name

3-methyl-2,2-dioctadecylbutanedioic acid

Traditional Name

3-methyl-2,2-dioctadecylbutanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)

InChI Key

HMUUCDMJEVHRMW-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Fomes fomentarius	LOTUS Database	35616633

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
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

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	9.96	ALOGPS
logP	16.36	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	4.61	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	37	ChemAxon
Refractivity	193.62 m³·mol⁻¹	ChemAxon
Polarizability	87.05 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

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

15559304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methyl-2,2-dioctadecylbutanedioic acid (NP0281202)

MOL for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

3D MOL for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

3D SDF for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

3D-SDF for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

PDB for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

3D PDB for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

SMILES for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

INCHI for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

Structure for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)

3D Structure for NP0281202 (3-methyl-2,2-dioctadecylbutanedioic acid)