NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid (NP0266696)

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Record Information

Version

2.0

Created at

2022-09-08 11:07:20 UTC

Updated at

2022-09-08 11:07:20 UTC

NP-MRD ID

NP0266696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid

Description

(2R)-2-hydroxy-N-[(2R,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic 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)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid is found in Amanita muscaria. Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2R,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213072D          

 52 51  0  0  1  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.9032    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0479    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4769    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1913    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9058    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6203    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3348    8.2717    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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  4  0  0  0
 27 29  2  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

145144  0  0  0  0  0  0  0  0999 V2000
  -16.0259    1.3357   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5706    0.9956   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4804   -0.0481   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3281   -0.6013    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8812   -1.6917    2.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5164   -3.3057    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2416    0.1005   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951    1.2086   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4380    0.5757   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.3233   -2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0227   -0.3329   -3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1535   -0.7570   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3715    3.1152   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3776    2.1577   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52144  1  0
 52145  1  0
M  END


  Mrv1652309082213072D          

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   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3309    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7598    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   32.1887    7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1913    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.6203    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 30 29  1  6  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43-,44-,45+/m1/s1

> <INCHI_KEY>
CUUCRKRHESTOAG-GBYUNDSOSA-N

> <FORMULA>
C46H93NO5

> <MOLECULAR_WEIGHT>
740.252

> <EXACT_MASS>
739.705375099

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
100.72224983412175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2R,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid

> <JCHEM_LOGP>
15.279827919666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402399073450564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217947550008537

> <JCHEM_PKA_STRONGEST_BASIC>
2.0097858431242006

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
223.4005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2R,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      56.085  16.980   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      57.418  14.670   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.752  16.980   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      60.086  17.750   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      60.086  14.670   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      60.086  13.130   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      61.419  15.440   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      61.419  16.980   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      62.753  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      64.087  15.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      65.420  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      66.754  15.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      68.088  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      69.421  15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      70.755  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.089  15.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      73.422  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      74.756  15.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      76.090  14.670   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      77.423  15.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      78.757  14.670   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      80.091  15.440   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      81.425  14.670   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      82.758  15.440   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-N-[(2R,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidate	Generator

Chemical Formula

C₄₆H₉₃NO₅

Average Mass

740.2520 Da

Monoisotopic Mass

739.70538 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43-,44-,45+/m1/s1

InChI Key

CUUCRKRHESTOAG-GBYUNDSOSA-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
Amanita muscaria	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

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

162971078

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)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid (NP0266696)

MOL for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

3D MOL for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

3D SDF for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

3D-SDF for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

PDB for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

3D PDB for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

SMILES for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

INCHI for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

Structure for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)

3D Structure for NP0266696 ((2r)-2-hydroxy-n-[(2r,3s,4r)-1,3,4-trihydroxyicosan-2-yl]hexacosanimidic acid)