NP-MRD: Showing NP-Card for (2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid (NP0177523)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 15:22:39 UTC

Updated at

2022-09-03 15:22:40 UTC

NP-MRD ID

NP0177523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid

Description

(2E,4E,6E,8E)-9-(1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond. (2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid is found in Physarum polycephalum. Based on a literature review very few articles have been published on (2E,4E,6E,8E)-9-(1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217222D          

 26 26  0  0  1  0            999 V2000
    3.7236   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -6.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -6.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1525   -5.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    1.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -7.7000    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.3459   -3.7547    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -3.0328   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490   -1.6119   -0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9474   -0.7901    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -0.9804   -1.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8467   -0.8863   -1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.2626   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.6336    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.4279   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.2161   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.0399   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.6686    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.4582   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.0793    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    0.8344    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    1.4420    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    1.2686    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    1.9530    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    1.6064    1.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350    2.3190    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    0.3196    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    0.4777   -0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334   -0.0680   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    0.3414   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    1.5203   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0739    0.4156   -1.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8970   -4.6034    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0781   -3.0333    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -4.1642    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -3.5949   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -3.0437    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451   -1.7359   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.2894    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.0332    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8711   -1.0168    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -1.6268   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    0.3897    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.1173   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    0.9089    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -0.6547   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.3673    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.2442   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.7814    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.1334   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    2.1458    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    2.6673    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7905    1.9746    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691    2.1698    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    3.4199    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    0.2461   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -0.5270    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733    0.6637   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.1946   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -1.0181   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.3227   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    2.2306   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    2.1184   -2.8633 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  2  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv1652309032217222D          

 26 26  0  0  1  0            999 V2000
    3.7236   -8.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -6.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -6.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1525   -5.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    1.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -7.7000    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0177523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H](N=C(O)\C=C\C=C\C=C\C=C\C1=CN(C)CN1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O2/c1-6-17(2)21(18(3)25)22-20(26)14-12-10-8-7-9-11-13-19-15-23(4)16-24(19)5/h7-15,17,21H,6,16H2,1-5H3,(H,22,26)/b9-7+,10-8+,13-11+,14-12+/t17-,21+/m1/s1

> <INCHI_KEY>
GQBNCARFPBZUBK-VIWCBNIFSA-N

> <FORMULA>
C21H31N3O2

> <MOLECULAR_WEIGHT>
357.498

> <EXACT_MASS>
357.24162725

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48528569053295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid

> <JCHEM_LOGP>
3.6207959936666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.170798011194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.609302195684042

> <JCHEM_PKA_STRONGEST_BASIC>
4.091736860829787

> <JCHEM_POLAR_SURFACE_AREA>
56.14000000000001

> <JCHEM_REFRACTIVITY>
113.69669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-9-(1,3-dimethyl-2H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.951 -15.143   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.284 -14.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.284 -12.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.951 -12.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.618 -12.063   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.618 -10.523   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.952  -9.753   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.285 -10.523   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.952  -8.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.618  -7.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.618  -5.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.284  -5.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.284  -3.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.951  -2.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.951  -1.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.617  -0.513   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.617   1.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.371   1.932   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.847   3.397   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.942   4.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.387   3.397   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.863   1.932   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.328   1.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.952 -12.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.285 -12.063   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.952 -14.373   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,6E,8E)-9-(1,3-Dimethyl-2,3-dihydro-1H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidate	Generator

Chemical Formula

C₂₁H₃₁N₃O₂

Average Mass

357.4980 Da

Monoisotopic Mass

357.24163 Da

IUPAC Name

(2E,4E,6E,8E)-9-(1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid

Traditional Name

(2E,4E,6E,8E)-9-(1,3-dimethyl-2H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](N=C(O)\C=C\C=C\C=C\C=C\C1=CN(C)CN1C)C(C)=O

InChI Identifier

InChI=1S/C21H31N3O2/c1-6-17(2)21(18(3)25)22-20(26)14-12-10-8-7-9-11-13-19-15-23(4)16-24(19)5/h7-15,17,21H,6,16H2,1-5H3,(H,22,26)/b9-7+,10-8+,13-11+,14-12+/t17-,21+/m1/s1

InChI Key

GQBNCARFPBZUBK-VIWCBNIFSA-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
Physarum polycephalum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Imidazolines

Direct Parent

Imidazolines

Alternative Parents

Substituents

4-imidazoline
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enamine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.62	ChemAxon
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.7 m³·mol⁻¹	ChemAxon
Polarizability	43.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163187711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid (NP0177523)

MOL for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

3D MOL for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

3D SDF for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

3D-SDF for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

PDB for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

3D PDB for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

SMILES for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

INCHI for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

Structure for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)

3D Structure for NP0177523 ((2e,4e,6e,8e)-9-(1,3-dimethyl-2h-imidazol-4-yl)-n-[(3s,4r)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenimidic acid)