NP-MRD: Showing NP-Card for 3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid (NP0176848)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 14:35:17 UTC

Updated at

2022-09-03 14:35:17 UTC

NP-MRD ID

NP0176848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid

Description

3-[(1-{[3-(2-Imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]oxirane-2-carboxylic acid belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. 3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid is found in Aphanoascus fulvescens. 3-[(1-{[3-(2-Imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]oxirane-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519082D          

 26 27  0  0  0  0            999 V2000
    2.2917   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -5.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -5.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  2  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
 24 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -2.7793   -3.1444    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.9771    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.6355    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.2649    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.0560    0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1716    0.4230   -0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    1.6686   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    2.3427    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    2.2174   -1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9320    2.8250   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    3.7034   -1.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5856    4.3249   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    5.5465   -2.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984    3.5976   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.3085   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.6889   -1.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.1347   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.3991   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.1390   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -0.4576   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.2293   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.9565   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474    0.7495    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.5319    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -1.1005    1.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.0948    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -2.7806    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -3.7328    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -3.7875    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.3010    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -3.7083    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -2.1331    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.6826    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -1.9406    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -0.8749    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    0.6884    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.1994   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    1.6422   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    4.3036   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081    4.0004   -3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    0.1852    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.2746   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.4745   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.8434    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    0.8682    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.5597   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.1169   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.8428   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    1.4852    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -2.0960    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   -0.4858    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 11  9  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  9 38  1  6
 11 39  1  1
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
M  END


  Mrv1533004231519082D          

 26 27  0  0  0  0            999 V2000
    2.2917   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -5.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -5.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  2  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
 24 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(NC(=O)C1OC1C(O)=O)C(=O)NCCCC1=CNC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O5/c1-8(2)6-10(21-14(23)11-12(26-11)15(24)25)13(22)18-5-3-4-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)

> <INCHI_KEY>
ANTVWDOUZRJATD-UHFFFAOYSA-N

> <FORMULA>
C16H25N5O5

> <MOLECULAR_WEIGHT>
367.406

> <EXACT_MASS>
367.185568925

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687546804362434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1-{[3-(2-amino-1H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-2.232743522364191

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.066112969399734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6650318377419038

> <JCHEM_PKA_STRONGEST_BASIC>
8.947171759934887

> <JCHEM_POLAR_SURFACE_AREA>
162.73000000000002

> <JCHEM_REFRACTIVITY>
91.06650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-{[3-(2-amino-1H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       4.278  -7.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.944  -6.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.944  -5.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.610  -7.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.277  -9.768   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.057  -8.998   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.057  -7.458   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.391  -9.768   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.161 -11.101   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.931  -9.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.264  -8.998   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.264  -7.458   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.598  -9.768   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.944 -11.308   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.278  -8.998   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.280  -7.146   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      13.581  -8.641   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      11.019  -9.624   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-[(1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]oxirane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₅N₅O₅

Average Mass

367.4060 Da

Monoisotopic Mass

367.18557 Da

IUPAC Name

3-[(1-{[3-(2-amino-1H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid

Traditional Name

3-[(1-{[3-(2-amino-1H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C1OC1C(O)=O)C(=O)NCCCC1=CNC(N)=N1

InChI Identifier

InChI=1S/C16H25N5O5/c1-8(2)6-10(21-14(23)11-12(26-11)15(24)25)13(22)18-5-3-4-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)

InChI Key

ANTVWDOUZRJATD-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
Aphanoascus fulvescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.17	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.07 m³·mol⁻¹	ChemAxon
Polarizability	37.69 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

85140593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid (NP0176848)

MOL for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

3D MOL for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

3D SDF for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

3D-SDF for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

PDB for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

3D PDB for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

SMILES for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

INCHI for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

Structure for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)

3D Structure for NP0176848 (3-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-3-methylbutyl)-c-hydroxycarbonimidoyl]oxirane-2-carboxylic acid)