NP-MRD: Showing NP-Card for 4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione (NP0292876)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 00:37:02 UTC

Updated at

2022-09-10 00:37:02 UTC

NP-MRD ID

NP0292876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione

Description

4,12,20,24,26,28-Hexahydroxytritriacontane-2,10,18-trione 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. 4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione is found in Didymella maydis. 4,12,20,24,26,28-Hexahydroxytritriacontane-2,10,18-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515132D          

 42 41  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 C   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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
   14.5967    1.3973   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3547    1.0876    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930    0.0538   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940   -0.2259    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270   -1.2148   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6809   -0.8961   -1.5458 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6127   -0.7512   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    0.3261   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    0.2653   -0.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0039    0.1252    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -0.7438   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -0.6430    0.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2086   -0.9718    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.6157   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.8526    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.8573    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.3544    1.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4735    1.3004    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.9866    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    1.4966    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.9882    2.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.5428    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.5334   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8046    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -0.1463    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0311   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -0.8771   -1.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7481   -0.6305   -3.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -0.5222   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    0.8167   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540    1.6038   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431    1.4276   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9323    0.6979   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    0.4519    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9587   -0.3072    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2085    0.4770    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191   -0.2121    1.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2035   -0.4272    3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8301   -1.4619    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2099   -1.3924   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3527   -0.2208   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4464   -2.4897   -0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3668    1.9002   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3493    2.0694   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9587    0.4279   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853    2.0241    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6770    0.7086    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1723   -0.8430   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159    0.4124   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -0.6575    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111    0.7347    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104   -1.5026    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219   -2.1646   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -1.8031   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2057   -1.0157   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    0.4529   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091    1.2075   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    1.2721   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    0.9860    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -0.4451   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -1.7808   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    0.3895    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -0.3314    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -1.4716   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -2.6312   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -2.4019    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -2.7706    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -1.4504    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.5945    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.0471    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.0041    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.7541    3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.1893    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.5727    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.4677   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    0.5076   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.4954    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    1.8648    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    0.6564    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    0.1256    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.1602    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.4918   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.0004   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -1.9483   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460   -0.3957   -3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692   -1.2374   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883   -0.8513   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904    1.6844   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120    2.4608   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8928    1.2203   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0867   -0.3254   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    0.0041    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8667    1.4861    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9949   -1.3140    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -0.4838    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0732    1.4095    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3920    0.8382    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2473    0.5297    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3842    0.0165    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0845   -2.2781    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7316   -1.8493    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1474   -0.4201   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4234   -0.0953   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6220    0.7144   -0.6834 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
  6  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 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
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  1
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  1
 18 71  1  0
 19 72  1  0
 19 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  6
 28 85  1  0
 29 86  1  0
 29 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  1
 38 99  1  0
 39100  1  0
 39101  1  0
 41102  1  0
 41103  1  0
 41104  1  0
M  END


  Mrv1533004231515132D          

 42 41  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 C   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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC(O)CC(O)CCCC(O)CC(=O)CCCCCC(O)CC(=O)CCCCCC(O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O9/c1-3-4-7-13-30(39)23-33(42)24-32(41)19-12-18-31(40)22-29(38)17-11-6-10-16-28(37)21-27(36)15-9-5-8-14-26(35)20-25(2)34/h26,28,30-33,35,37,39-42H,3-24H2,1-2H3

> <INCHI_KEY>
CGWFZAGABHBJQV-UHFFFAOYSA-N

> <FORMULA>
C33H62O9

> <MOLECULAR_WEIGHT>
602.85

> <EXACT_MASS>
602.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.83958857266143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.3426946956666668

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.728435584320682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.336429207081942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720893100387621

> <JCHEM_POLAR_SURFACE_AREA>
172.59

> <JCHEM_REFRACTIVITY>
165.00129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      39.985  18.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      42.652  18.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      45.319  18.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.654  18.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      53.322  18.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      61.324  18.465   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      63.991  18.465   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      71.993  18.465   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      75.994  20.775   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      74.660  18.465   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₆₂O₉

Average Mass

602.8500 Da

Monoisotopic Mass

602.43938 Da

IUPAC Name

4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione

Traditional Name

4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(O)CC(O)CCCC(O)CC(=O)CCCCCC(O)CC(=O)CCCCCC(O)CC(C)=O

InChI Identifier

InChI=1S/C33H62O9/c1-3-4-7-13-30(39)23-33(42)24-32(41)19-12-18-31(40)22-29(38)17-11-6-10-16-28(37)21-27(36)15-9-5-8-14-26(35)20-25(2)34/h26,28,30-33,35,37,39-42H,3-24H2,1-2H3

InChI Key

CGWFZAGABHBJQV-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
Phyllosticta maydis	LOTUS Database	35616633

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 ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.14	ALOGPS
logP	3.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.59 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	165 m³·mol⁻¹	ChemAxon
Polarizability	71.84 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

53462732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione (NP0292876)

MOL for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

3D MOL for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

3D SDF for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

3D-SDF for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

PDB for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

3D PDB for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

SMILES for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

INCHI for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

Structure for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)

3D Structure for NP0292876 (4,12,20,24,26,28-hexahydroxytritriacontane-2,10,18-trione)