NP-MRD: Showing NP-Card for 2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid (NP0197441)

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Record Information

Version

2.0

Created at

2022-09-04 15:42:14 UTC

Updated at

2022-09-04 15:42:14 UTC

NP-MRD ID

NP0197441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-[(1-{[3-(2-Imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid is found in Aphanoascus fulvescens. Based on a literature review very few articles have been published on 2-[(1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217422D          

 26 27  0  0  0  0            999 V2000
    5.0683    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    1.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    2.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696    3.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377    3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897    3.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6772    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0128    1.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    2.6388    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  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  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    8.7444   -0.3102   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -1.2185    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -1.3201    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -2.3346    0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -2.0491    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -0.8093    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0603   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.7125    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.5280    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    0.8443    0.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.2739    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1420    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.7776   -0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4362    0.3877    0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.5103    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -0.4591    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -1.5227   -0.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6024   -1.5646   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.7653   -1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8052   -3.4037    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.7084    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -4.7701    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    2.2708   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1555    3.0170    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    2.7999   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    2.7252   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -0.4037   -0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -3.1855    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.6847    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    0.6434   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.7149   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.3143    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.0229    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    2.2536    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    2.1421    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.3637    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.3229   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.5125    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4303   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -1.5027   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -1.1315   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -3.5261   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -5.4177   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    2.4563   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.2940    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    3.8796    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    3.3598    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    3.8414   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.1900   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    3.5052   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.7740   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    3.0162   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    0.5145   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  3
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 27  1  0
 19 17  1  0
 27  6  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 25 48  1  0
 25 49  1  0
 23 44  1  6
 24 45  1  0
 24 46  1  0
 24 47  1  0
 13 37  1  6
 16 38  1  0
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  6
 22 43  1  0
 12 36  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  5 29  1  0
  4 28  1  0
  2  1  1  0
 27 53  1  0
M  END


  Mrv1652309042217422D          

 26 27  0  0  0  0            999 V2000
    5.0683    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    1.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    2.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696    3.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377    3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897    3.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6772    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0128    1.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    2.6388    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  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  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1CC1C(O)=O)C(O)=NCCCC1=CNC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N5O4/c1-3-9(2)13(22-14(23)11-7-12(11)16(25)26)15(24)19-6-4-5-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)

> <INCHI_KEY>
MVIUINKRBCGPBQ-UHFFFAOYSA-N

> <FORMULA>
C17H27N5O4

> <MOLECULAR_WEIGHT>
365.434

> <EXACT_MASS>
365.206304369

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.641631486910015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid

> <JCHEM_LOGP>
-3.003670601945099

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.124760204014733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.4816325632151655

> <JCHEM_PKA_STRONGEST_BASIC>
12.015317408006485

> <JCHEM_POLAR_SURFACE_AREA>
150.39000000000001

> <JCHEM_REFRACTIVITY>
106.3672

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic 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       9.461   4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.794   4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.128   4.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.128   6.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.462   4.147   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.462   2.607   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.128   1.837   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.794   2.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.128   0.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.898  -1.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.358  -1.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.024  -1.806   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.024  -3.346   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.691  -1.036   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.795   4.917   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.795   6.457   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      16.129   4.147   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.463   4.917   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.463   6.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.797   7.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.130   6.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.537   7.084   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      22.568   5.939   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      21.798   4.606   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      22.424   3.199   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      20.291   4.926   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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
2-[(1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylate	Generator

Chemical Formula

C₁₇H₂₇N₅O₄

Average Mass

365.4340 Da

Monoisotopic Mass

365.20630 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CC1C(O)=O)C(O)=NCCCC1=CNC(=N)N1

InChI Identifier

InChI=1S/C17H27N5O4/c1-3-9(2)13(22-14(23)11-7-12(11)16(25)26)15(24)19-6-4-5-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)

InChI Key

MVIUINKRBCGPBQ-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 isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Imidazolyl carboxylic acid derivative
Fatty acyl
N-acyl-amine
Fatty amide
Cyclopropanecarboxylic acid or derivatives
Cyclopropanecarboxylic acid
Aminoimidazole
Heteroaromatic compound
Imidazole
Azole
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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

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

85242146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid (NP0197441)

MOL for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

3D MOL for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

3D SDF for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

3D-SDF for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

PDB for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

3D PDB for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

SMILES for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

INCHI for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

Structure for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)

3D Structure for NP0197441 (2-[(1-{[3-(2-imino-1,3-dihydroimidazol-4-yl)propyl]-c-hydroxycarbonimidoyl}-2-methylbutyl)-c-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid)