NP-MRD: Showing NP-Card for 3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid (NP0243906)

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Record Information

Version

2.0

Created at

2022-09-07 04:33:56 UTC

Updated at

2022-09-07 04:33:56 UTC

NP-MRD ID

NP0243906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

Description

Kojistatin A belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. 3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid is found in Aspergillus oryzae. Based on a literature review very few articles have been published on Kojistatin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206332D          

 26 26  0  0  0  0            999 V2000
   -2.2243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -2.7474    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  1  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
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.2387    2.9515    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    2.3324    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.9239    1.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9331    0.8039    2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.0652    0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5209   -1.3550    1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.9912    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -3.2274    2.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -1.5174    1.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8546   -2.4094    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -1.0735    0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7058   -0.1430    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    0.4218   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040    0.1640    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.0887   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.0545   -1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.1507   -1.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.2167   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.4048   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.2455   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.4607   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.5300   -1.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -0.7339   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.4667   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    0.1443   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    1.3076    0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    3.3952    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    3.7326   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    2.2294    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.4875    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    2.9235    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.5957    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    1.0135    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.5229    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -0.2361    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.1670   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.2951    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512   -1.1597    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.2302   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876    0.5784    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.3832   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.2913   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -2.0418   -2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -1.3934   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -2.3681   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.1756   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.7048   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.4477   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.3361    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.2141   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -1.6094   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -0.8778   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277    0.7316    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.3268   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.0384   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.6935    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    1.2342    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    1.3670   -0.0757 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  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  9  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  1
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  8 37  1  0
  9 38  1  1
 11 39  1  6
 14 40  1  0
 16 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
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1652309072206332D          

 26 26  0  0  0  0            999 V2000
   -2.2243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -2.7474    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  1  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
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1OC1C(O)=O)C(O)=NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O5/c1-3-11(2)12(21-16(23)13-14(26-13)17(24)25)15(22)20-10-5-4-8-19-9-6-7-18/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)

> <INCHI_KEY>
HUAJESHKPMHHPE-UHFFFAOYSA-N

> <FORMULA>
C17H32N4O5

> <MOLECULAR_WEIGHT>
372.466

> <EXACT_MASS>
372.237270146

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42306618316582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

> <JCHEM_LOGP>
-6.720358512657343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.9706801483084044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.473027713568805

> <JCHEM_PKA_STRONGEST_BASIC>
12.561345506091348

> <JCHEM_POLAR_SURFACE_AREA>
153.06

> <JCHEM_REFRACTIVITY>
96.4092

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.152  -5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.818  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.485  -5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.485  -3.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.151  -5.898   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.151  -7.438   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.485  -8.208   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.818  -7.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.485  -9.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.715 -11.082   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.255 -11.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.588 -11.852   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.588 -13.392   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.922 -11.082   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.183  -5.128   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.183  -3.588   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.516  -5.898   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.850  -5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.517  -5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.851  -5.898   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.185  -5.128   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.518  -5.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.852  -5.128   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.186  -5.898   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.519  -5.128   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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₂N₄O₅

Average Mass

372.4660 Da

Monoisotopic Mass

372.23727 Da

IUPAC Name

3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

Traditional Name

3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1OC1C(O)=O)C(O)=NCCCCNCCCN

InChI Identifier

InChI=1S/C17H32N4O5/c1-3-11(2)12(21-16(23)13-14(26-13)17(24)25)15(22)20-10-5-4-8-19-9-6-7-18/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)

InChI Key

HUAJESHKPMHHPE-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
Aspergillus oryzae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Oxirane carboxylic acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
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	-6.7	ChemAxon
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	12.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.06 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	1	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

C00027756

Chemspider ID

78444217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85153105

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-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid (NP0243906)

MOL for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

3D MOL for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

3D SDF for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

3D-SDF for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

PDB for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

3D PDB for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

SMILES for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

INCHI for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

Structure for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)

3D Structure for NP0243906 (3-{[1-({4-[(3-aminopropyl)amino]butyl}-c-hydroxycarbonimidoyl)-2-methylbutyl]-c-hydroxycarbonimidoyl}oxirane-2-carboxylic acid)