NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid (NP0210135)

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Record Information

Version

2.0

Created at

2022-09-05 07:49:30 UTC

Updated at

2022-09-05 07:49:30 UTC

NP-MRD ID

NP0210135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid

Description

(2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid is found in Laportea ovalifolia. Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209492D          

 48 47  0  0  1  0            999 V2000
   -7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6132    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3276    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0421    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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
  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  2  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  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

131130  0  0  0  0  0  0  0  0999 V2000
  -15.8335    0.1590    2.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1294    1.2030    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3397    0.9327    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8669    0.9621    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0807    0.6962   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6137    0.7101   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7255    0.4857   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9189   -0.8010   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7231   -2.0426   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4732   -2.3899   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -2.5202   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8169   -1.2476   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7222    1.5677   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    1.4851   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.4788    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    0.5691    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.4055    0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    0.5400    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -0.8784    0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9038   -1.0521   -0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.8451   -0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8126    0.2457   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.0607   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.7595   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.6818    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.3070    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.9949   -0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2407   -2.0706    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1135    0.2421    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.2820    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5433   -1.5377   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -0.2783    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9296    0.4871   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4645    1.2479    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1395    1.3462   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1712   -0.3519   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2982    1.9654    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 52  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309052209492D          

 48 47  0  0  1  0            999 V2000
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   -2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6132    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3276    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0421    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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
  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  2  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  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@H](CO)[C@H](O)[C@H](O)CCCCC\C=C\CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,38-41,44-47H,3-22,24,26-37H2,1-2H3,(H,43,48)/b25-23+/t38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
SGYVUKIXZZWCJM-TWDBQIQNSA-N

> <FORMULA>
C42H83NO5

> <MOLECULAR_WEIGHT>
682.128

> <EXACT_MASS>
681.627124777

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.50831508043032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid

> <JCHEM_LOGP>
13.139631603000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402399036876453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2209093956073565

> <JCHEM_PKA_STRONGEST_BASIC>
2.0204197060509537

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
206.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.528  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.195  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.861  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.527  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.194  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.860  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.526  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.193  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.859  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.525  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.192  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.142  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.476  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.810  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.143  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.477  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.811  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.144  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.478  10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.478   9.129   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.812  12.979   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.145   9.129   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.812   8.359   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      14.479  11.439   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.813   9.129   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.146  12.979   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.153  11.439   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                                                       
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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidate	Generator

Chemical Formula

C₄₂H₈₃NO₅

Average Mass

682.1280 Da

Monoisotopic Mass

681.62712 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2R,3S,4R,10E)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@H](CO)[C@H](O)[C@H](O)CCCCC\C=C\CCCCCCCCCCC

InChI Identifier

InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,38-41,44-47H,3-22,24,26-37H2,1-2H3,(H,43,48)/b25-23+/t38-,39-,40-,41+/m1/s1

InChI Key

SGYVUKIXZZWCJM-TWDBQIQNSA-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
Laportea ovalifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	13.14	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	206.11 m³·mol⁻¹	ChemAxon
Polarizability	91.51 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

162932946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid (NP0210135)

MOL for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

3D MOL for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

3D SDF for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

3D-SDF for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

PDB for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

3D PDB for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

SMILES for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

INCHI for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

Structure for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)

3D Structure for NP0210135 ((2r)-2-hydroxy-n-[(2r,3s,4r,10e)-1,3,4-trihydroxydocos-10-en-2-yl]icosanimidic acid)