NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid (NP0313106)

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Record Information

Version

2.0

Created at

2022-09-11 10:25:27 UTC

Updated at

2022-09-11 10:25:27 UTC

NP-MRD ID

NP0313106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid

Description

(2R)-2-hydroxy-N-[(2S,3S,4R,5E)-1,3,4-trihydroxyheptadec-5-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). Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2S,3S,4R,5E)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212252D          

 43 42  0  0  1  0            999 V2000
    0.6119   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.9533    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  2  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 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
M  END

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
   15.8733   -1.6597    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8019    0.5805    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.3678    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4912    1.5206    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    1.3796    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    0.1751    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.1066    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -1.1324   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -1.1756    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.0234   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -0.1451   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    1.0489   -1.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6094    1.9702   -2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1333    1.2544   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4053    0.1844   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 43114  1  0
 43115  1  0
 43116  1  0
 42112  1  0
 42113  1  0
 41110  1  0
 41111  1  0
 40108  1  0
 40109  1  0
 39106  1  0
 39107  1  0
 38104  1  0
 38105  1  0
 37102  1  0
 37103  1  0
 36100  1  0
 36101  1  0
 35 98  1  0
 35 99  1  0
 34 96  1  0
 34 97  1  0
 33 94  1  0
 33 95  1  0
 32 92  1  0
 32 93  1  0
 31 90  1  0
 31 91  1  0
 30 88  1  0
 30 89  1  0
 29 86  1  0
 29 87  1  0
 28 84  1  0
 28 85  1  0
 27 82  1  0
 27 83  1  0
 26 80  1  0
 26 81  1  0
 24 78  1  6
 25 79  1  0
 23 77  1  0
 18 73  1  1
 19 74  1  0
 19 75  1  0
 20 76  1  0
 16 71  1  6
 17 72  1  0
 14 69  1  1
 15 70  1  0
 13 68  1  0
 12 67  1  0
 11 65  1  0
 11 66  1  0
 10 63  1  0
 10 64  1  0
  9 61  1  0
  9 62  1  0
  8 59  1  0
  8 60  1  0
  7 57  1  0
  7 58  1  0
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652309112212252D          

 43 42  0  0  1  0            999 V2000
    0.6119   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.9533    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  2  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 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
M  END
> <DATABASE_ID>
NP0313106

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-36,39-42H,3-27,29,31-32H2,1-2H3,(H,38,43)/b30-28+/t33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
OFDXRRYHOBWKBR-BJBABIEESA-N

> <FORMULA>
C37H73NO5

> <MOLECULAR_WEIGHT>
611.993

> <EXACT_MASS>
611.548874455

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.72179262400121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,5E)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid

> <JCHEM_LOGP>
11.072695738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27794703734737

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1895664063878675

> <JCHEM_PKA_STRONGEST_BASIC>
1.9739510793018349

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
182.9541

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,5E)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.142  25.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.476  24.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.476  22.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.810  22.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.810  20.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.143  19.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.143  18.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.477  17.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.477  16.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.811  15.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.811  13.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.144  12.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.144  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.478  10.669   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.478   9.129   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.812  12.979   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.145   9.129   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.812   8.359   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      14.479  11.439   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.813   9.129   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.146  12.979   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   43  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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-N-[(2S,3S,4R,5E)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidate	Generator

Chemical Formula

C₃₇H₇₃NO₅

Average Mass

611.9930 Da

Monoisotopic Mass

611.54887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-36,39-42H,3-27,29,31-32H2,1-2H3,(H,38,43)/b30-28+/t33-,34+,35+,36-/m0/s1

InChI Key

OFDXRRYHOBWKBR-BJBABIEESA-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

Not Available

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

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

162987732

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-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid (NP0313106)

MOL for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

3D MOL for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

3D SDF for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

3D-SDF for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

PDB for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

3D PDB for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

SMILES for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

INCHI for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

Structure for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)

3D Structure for NP0313106 ((2r)-2-hydroxy-n-[(2s,3s,4r,5e)-1,3,4-trihydroxyheptadec-5-en-2-yl]icosanimidic acid)