NP-MRD: Showing NP-Card for n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid (NP0297159)

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Record Information

Version

2.0

Created at

2022-09-10 07:14:18 UTC

Updated at

2022-09-10 07:14:18 UTC

NP-MRD ID

NP0297159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid

Description

N-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid is found in Lyngbya semiplena. N-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509402D          

 26 25  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 O   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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 69 68  0  0  0  0  0  0  0  0999 V2000
   -7.0352   -0.7624   -3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -1.7982   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827   -1.4098   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -0.7598   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    0.5167   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    1.2820   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.8654    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.0353    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.0981    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4398    1.0029    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1262    0.0507    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    0.3647    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.6535   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -0.6249   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -1.7410   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -0.2679   -2.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342   -1.1936   -3.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -1.5627   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -0.4413   -2.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    0.2245   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -1.0838   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -0.7569   -4.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -2.5487   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676   -2.4188   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -0.7535   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731   -2.3534   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5007   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097   -0.6991    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.3423   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    1.1836   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.1671   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    0.6956   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    2.7034    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.5883    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.7810    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    0.7542    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.7136    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -0.8325    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.8338    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.8582    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4980    1.5359    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.5635   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    1.9021    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.5905    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.7891    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -1.2131    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0974    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.6962    3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    0.7996    4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.7952    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    1.3459    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.9699    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.2215    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.5242   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    2.2126   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.6719   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.8318   -4.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207   -2.1282   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -2.0471   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -2.3153   -3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840   -0.6492   -2.3950 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
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  1 27  1  0
  1 28  1  0
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  4 35  1  0
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 25 67  1  0
 25 68  1  0
 26 69  1  0
M  END


  Mrv1533004161509402D          

 26 25  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 O   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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)

> <INCHI_KEY>
SJZSLZDOZDKKND-UHFFFAOYSA-N

> <FORMULA>
C23H43NO2

> <MOLECULAR_WEIGHT>
365.602

> <EXACT_MASS>
365.329379629

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68134731389584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
6.7929412

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.36944761955605

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.43610118184925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1804754554026703

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
115.06579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.889   5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.223   8.978   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      35.556   6.668   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      39.557   7.438   0.000  0.00  0.00           O+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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-(2-Hydroxyethyl)-2-methylicosa-2,6-dienimidate	Generator

Chemical Formula

C₂₃H₄₃NO₂

Average Mass

365.6020 Da

Monoisotopic Mass

365.32938 Da

IUPAC Name

N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide

Traditional Name

N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO

InChI Identifier

InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)

InChI Key

SJZSLZDOZDKKND-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya semiplena	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.45	ALOGPS
logP	6.79	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	15.44	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	48.68 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

85128014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid (NP0297159)

MOL for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

3D MOL for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

3D SDF for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

3D-SDF for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

PDB for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

3D PDB for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

SMILES for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

INCHI for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

Structure for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)

3D Structure for NP0297159 (n-(2-hydroxyethyl)-2-methylicosa-2,6-dienimidic acid)