NP-MRD: Showing NP-Card for n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid (NP0197117)

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Record Information

Version

2.0

Created at

2022-09-04 15:19:16 UTC

Updated at

2022-09-04 15:19:16 UTC

NP-MRD ID

NP0197117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid

Description

N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217192D          

 25 26  0  0  0  0            999 V2000
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.7653    1.1084   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.4505   -2.4252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -0.5393   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636   -0.7427   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -1.4573   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -1.4305    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.0642    0.7194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5742    0.7982    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.4886    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    0.3486    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.9078    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    2.1627   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.8996    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.8995   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.4489   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    1.0647   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.6752   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.7286   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -0.7307   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -2.1679   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -0.1510    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.4111    1.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7433   -1.7764    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.2021    2.7763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0599   -1.2455    2.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.0601    2.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0825    0.0226   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.1977   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -2.4698   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -1.6952    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -2.2284    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.6961    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    1.0600   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.8356    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    3.9857   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    3.1293   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.2826   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.3806   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -1.2375   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.3434   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.1307   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -2.8472   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -2.2001   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -2.5069    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -0.1484    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.6913    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    0.9245    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.1130    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.9486    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.2990    3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.5967    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 10  1  0
 24 26  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 19 41  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 18 39  1  0
 18 40  1  0
 17 38  1  0
 16 37  1  0
 15 36  1  0
 14 35  1  0
 13 34  1  0
  9 33  1  0
  8 32  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 27  1  0
  2  1  1  0
 26 51  1  1
 24 50  1  1
 22 48  1  1
 23 49  1  0
M  END


  Mrv1652309042217192D          

 25 26  0  0  0  0            999 V2000
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC=CC=CC(O)=NC1=CC(O)(CCC(O)=N)C2OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5/c1-11(2)6-4-3-5-7-14(22)20-12-10-18(24,9-8-13(19)21)17-16(25-17)15(12)23/h3-5,7,10-11,15-17,23-24H,6,8-9H2,1-2H3,(H2,19,21)(H,20,22)

> <INCHI_KEY>
IKNDMKXZPGKFQH-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O5

> <MOLECULAR_WEIGHT>
350.415

> <EXACT_MASS>
350.184171945

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33315692361538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid

> <JCHEM_LOGP>
-1.5553806244002353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.1777292285537015

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.48978743334692076

> <JCHEM_PKA_STRONGEST_BASIC>
12.543931321839846

> <JCHEM_POLAR_SURFACE_AREA>
129.66000000000003

> <JCHEM_REFRACTIVITY>
106.75159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.991  -0.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.011  -0.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.538  -1.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.548  -3.037   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.075  -4.484   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.031  -2.769   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23   12   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidate	Generator

Chemical Formula

C₁₈H₂₆N₂O₅

Average Mass

350.4150 Da

Monoisotopic Mass

350.18417 Da

IUPAC Name

N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid

Traditional Name

N-{2,5-dihydroxy-5-[2-(C-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC=CC=CC(O)=NC1=CC(O)(CCC(O)=N)C2OC2C1O

InChI Identifier

InChI=1S/C18H26N2O5/c1-11(2)6-4-3-5-7-14(22)20-12-10-18(24,9-8-13(19)21)17-16(25-17)15(12)23/h3-5,7,10-11,15-17,23-24H,6,8-9H2,1-2H3,(H2,19,21)(H,20,22)

InChI Key

IKNDMKXZPGKFQH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-1.6	ChemAxon
pKa (Strongest Acidic)	-0.49	ChemAxon
pKa (Strongest Basic)	12.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.75 m³·mol⁻¹	ChemAxon
Polarizability	38.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162946388

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid (NP0197117)

MOL for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

3D MOL for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

3D SDF for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

3D-SDF for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

PDB for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

3D PDB for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

SMILES for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

INCHI for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

Structure for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)

3D Structure for NP0197117 (n-{2,5-dihydroxy-5-[2-(c-hydroxycarbonimidoyl)ethyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}-7-methylocta-2,4-dienimidic acid)