NP-MRD: Showing NP-Card for Paecilaminol (NP0006671)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 03:37:26 UTC

Updated at

2021-07-15 16:55:28 UTC

NP-MRD ID

NP0006671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecilaminol

Provided By

NPAtlas

Description

Paecilaminol, also known as 2-aod-3-ol, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, paecilaminol is considered to be a sphingoid base. Paecilaminol is found in Paecilomyces. It was first documented in 2006 (PMID: 17136891). Based on a literature review very few articles have been published on Paecilaminol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

 65 64  0  0  0  0            999 V2000
    8.6211    0.2731   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.3150   -0.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6100   -0.7667    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2011   -0.6137    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5808    0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3904   -0.6851   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   -2.0702   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5816   -0.7014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5085    0.7264   -0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0232    0.7969    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2468    0.6870   -1.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2285    0.7953   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6584   -0.3041    0.0449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1872   -0.2227    0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5397    1.0588    0.9540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205    1.3102    1.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0349    1.2847    0.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3766    0.0155   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9064    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1828   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9658   -1.1708   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474    0.6829   -0.3523 N   0  0  1  0  0  0  0  0  0  0  0  0
    9.0163   -0.7118   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9505   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286    0.7602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.3236   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.1251   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.7717   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.5161    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.4812    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.2790    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -1.3351    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.4112    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0730   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.8314   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.1211   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.3309   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.6233   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.4120   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.5886   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.8051    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8045    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.0023    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.2669   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.5687   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7672   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.8036   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.3031   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2411    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.1084    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.1957   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.1466    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.9421    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.3066    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6024    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    1.6229    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.1360   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.4636   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.8242    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4357    0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -1.7614   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -1.0845   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -1.6985   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    0.2329    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    1.7224   -0.3430 H   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
  3  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
 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  6  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    8.6211    0.2731   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.3150   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.7667    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2011   -0.6137    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5808    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.6851   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   -2.0702   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5816   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7264   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.7969    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.6870   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.7953   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.3041    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -0.2227    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.0588    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3102    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    1.2847    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    0.0155   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9064    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1828   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9658   -1.1708   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474    0.6829   -0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -0.7118   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9505   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286    0.7602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.3236   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.1251   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.7717   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.5161    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.4812    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.2790    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -1.3351    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.4112    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0730   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.8314   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.1211   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.3309   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.6233   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.4120   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.5886   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.8051    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8045    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.0023    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.2669   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.5687   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7672   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.8036   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.3031   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2411    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.1084    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.1957   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.1466    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.9421    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.3066    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6024    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    1.6229    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.1360   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.4636   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.8242    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4357    0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -1.7614   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -1.0845   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -1.6985   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    0.2329    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    1.7224   -0.3430 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
  6  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
 18 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
M  END


  Mrv1652306242118293D          

 65 64  0  0  0  0            999 V2000
    8.6211    0.2731   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.3150   -0.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6100   -0.7667    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2011   -0.6137    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5808    0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3904   -0.6851   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   -2.0702   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5816   -0.7014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5085    0.7264   -0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0232    0.7969    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2468    0.6870   -1.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2285    0.7953   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6584   -0.3041    0.0449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1872   -0.2227    0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5397    1.0588    0.9540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205    1.3102    1.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0349    1.2847    0.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3766    0.0155   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9064    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1828   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9658   -1.1708   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474    0.6829   -0.3523 N   0  0  1  0  0  0  0  0  0  0  0  0
    9.0163   -0.7118   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9505   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286    0.7602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.3236   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.1251   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.7717   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.5161    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.4812    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.2790    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -1.3351    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.4112    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0730   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.8314   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.1211   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.3309   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.6233   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.4120   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.5886   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.8051    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8045    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.0023    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.2669   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.5687   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7672   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.8036   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.3031   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2411    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.1084    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.1957   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.1466    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.9421    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.3066    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6024    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    1.6229    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.1360   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.4636   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.8242    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4357    0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -1.7614   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -1.0845   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -1.6985   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    0.2329    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    1.7224   -0.3430 H   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
  3  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
 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  6  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([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])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H43NO/c1-5-17(2)16-18(3)14-12-10-8-6-7-9-11-13-15-20(22)19(4)21/h17-20,22H,5-16,21H2,1-4H3/t17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
PRIXJBFEYXJGPF-UHFFFAOYSA-N

> <FORMULA>
C20H43NO

> <MOLECULAR_WEIGHT>
313.57

> <EXACT_MASS>
313.334465009

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.145728444261245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,14S,16R)-2-amino-14,16-dimethyloctadecan-3-ol

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
6.393542404666668

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620677015190715

> <JCHEM_PKA_STRONGEST_BASIC>
9.832643159837946

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
98.48290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,14S,16R)-2-amino-14,16-dimethyloctadecan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    8.6211    0.2731   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.3150   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.7667    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2011   -0.6137    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5808    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.6851   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   -2.0702   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5816   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7264   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.7969    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.6870   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.7953   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.3041    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -0.2227    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.0588    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3102    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    1.2847    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    0.0155   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9064    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1828   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9658   -1.1708   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474    0.6829   -0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -0.7118   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9505   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286    0.7602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.3236   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.1251   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.7717   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.5161    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.4812    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.2790    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -1.3351    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.4112    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0730   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.8314   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.1211   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.3309   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.6233   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.4120   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.5886   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.8051    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8045    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.0023    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.2669   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.5687   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7672   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.8036   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.3031   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2411    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.1084    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.1957   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.1466    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.9421    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.3066    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6024    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    1.6229    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.1360   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.4636   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.8242    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4357    0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -1.7614   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -1.0845   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -1.6985   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    0.2329    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    1.7224   -0.3430 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
  6  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
 18 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  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       8.621   0.273  -0.829  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.315  -0.693  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.610  -0.767   0.237  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.201  -0.614   1.630  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.118  -0.581   0.394  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.390  -0.685  -0.914  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.662  -2.070  -1.483  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.884  -0.582  -0.701  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.509   0.726  -0.069  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.023   0.797   0.140  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.247   0.687  -1.144  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.228   0.795  -0.863  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.658  -0.304   0.045  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.187  -0.223   0.318  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.540   1.059   0.954  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.920   1.310   1.398  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.035   1.285   0.429  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.377   0.016  -0.241  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.700  -0.906   0.796  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.647   0.183  -1.109  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.966  -1.171  -1.667  0.00  0.00           C+0
HETATM   22  N   UNK     0      -8.747   0.683  -0.352  0.00  0.00           N+0
HETATM   23  H   UNK     0       9.016  -0.712  -1.074  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.864   0.951  -1.699  0.00  0.00           H+0
HETATM   25  H   UNK     0       9.129   0.760   0.044  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.833   1.324  -0.355  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.709   0.125  -1.700  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.816  -1.772  -0.133  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.898  -1.516   2.199  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.296  -0.481   1.594  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.701   0.279   2.090  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.704  -1.335   1.094  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.978   0.411   0.881  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.680   0.073  -1.642  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.625  -2.831  -0.664  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.646  -2.121  -1.975  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.871  -2.331  -2.210  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.426  -0.623  -1.730  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.548  -1.412  -0.081  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.789   1.589  -0.712  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.978   0.805   0.943  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.758   1.805   0.569  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.709   0.002   0.860  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.459  -0.267  -1.694  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.507   1.569  -1.796  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.800   0.767  -1.808  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.377   1.804  -0.379  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.413  -1.303  -0.362  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.232  -0.241   1.076  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.552  -1.108   0.808  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.580  -0.196  -0.729  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.872   1.147   1.874  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.273   1.942   0.275  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.887   2.307   1.953  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.139   0.602   2.270  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.959   1.623   1.012  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.938   2.136  -0.323  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.672  -0.464  -0.903  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.455  -1.824   0.517  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.436   0.881  -1.942  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.519  -1.761  -0.927  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.482  -1.085  -2.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.996  -1.698  -1.859  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.910   0.233   0.554  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.822   1.722  -0.343  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4    5   28                                             
CONECT    4    3   29   30   31                                             
CONECT    5    3    6   32   33                                             
CONECT    6    5    7    8   34                                             
CONECT    7    6   35   36   37                                             
CONECT    8    6    9   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   20   58                                             
CONECT   19   18   59                                                       
CONECT   20   18   21   22   60                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   64   65                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

RDKit          3D

65 64  0  0  0  0  0  0  0  0999 V2000
    8.6211    0.2731   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.3150   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.7667    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2011   -0.6137    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5808    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.6851   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   -2.0702   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5816   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7264   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.7969    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.6870   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.7953   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.3041    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -0.2227    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.0588    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3102    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    1.2847    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    0.0155   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9064    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1828   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9658   -1.1708   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474    0.6829   -0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -0.7118   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9505   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286    0.7602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.3236   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.1251   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -1.7717   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.5161    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.4812    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.2790    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -1.3351    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.4112    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0730   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.8314   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.1211   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -2.3309   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.6233   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.4120   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.5886   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.8051    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8045    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.0023    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.2669   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.5687   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7672   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.8036   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.3031   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2411    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.1084    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.1957   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.1466    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.9421    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.3066    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6024    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    1.6229    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.1360   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.4636   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -1.8242    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4357    0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192   -1.7614   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -1.0845   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -1.6985   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    0.2329    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    1.7224   -0.3430 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
  6  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
 18 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Amino-14,16-dimethyloctadecan-3-ol	MeSH
2-AOD-3-ol	MeSH

Chemical Formula

C₂₀H₄₃NO

Average Mass

313.5700 Da

Monoisotopic Mass

313.33447 Da

IUPAC Name

(2R,3R,14S,16R)-2-amino-14,16-dimethyloctadecan-3-ol

Traditional Name

(2R,3R,14S,16R)-2-amino-14,16-dimethyloctadecan-3-ol

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)CCCCCCCCCCC(O)C(C)N

InChI Identifier

InChI=1S/C20H43NO/c1-5-17(2)16-18(3)14-12-10-8-6-7-9-11-13-15-20(22)19(4)21/h17-20,22H,5-16,21H2,1-4H3

InChI Key

PRIXJBFEYXJGPF-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
Paecilomyces	NPAtlas	17136891

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Sphingoid base analogs (LMSP01080031 )

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	7.11	ALOGPS
logP	6.39	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.48 m³·mol⁻¹	ChemAxon
Polarizability	42.15 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

NPA018440

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8412115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10236627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ui H, Shiomi K, Suzuki H, Hatano H, Morimoto H, Yamaguchi Y, Masuma R, Sakamoto K, Kita K, Miyoshi H, Tomoda H, Tanaka H, Omura S: Paecilaminol, a new NADH-fumarate reductase inhibitor, produced by Paecilomyces sp. FKI-0550. J Antibiot (Tokyo). 2006 Sep;59(9):591-6. doi: 10.1038/ja.2006.79. [PubMed:17136891 ]

Showing NP-Card for Paecilaminol (NP0006671)

MOL for NP0006671 (Paecilaminol)

3D MOL for NP0006671 (Paecilaminol)

3D SDF for NP0006671 (Paecilaminol)

3D-SDF for NP0006671 (Paecilaminol)

PDB for NP0006671 (Paecilaminol)

3D PDB for NP0006671 (Paecilaminol)

SMILES for NP0006671 (Paecilaminol)

INCHI for NP0006671 (Paecilaminol)

Structure for NP0006671 (Paecilaminol)

3D Structure for NP0006671 (Paecilaminol)