NP-MRD: Showing NP-Card for 2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid (NP0207053)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 03:30:39 UTC

Updated at

2022-09-05 03:30:40 UTC

NP-MRD ID

NP0207053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

Description

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid is found in Alternaria alternata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533007131513262D          

 27 26  0  0  0  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  4  0  0  0
 17 14  2  0  0  0  0
 18  9  1  4  0  0  0
 18 10  2  0  0  0  0
 19 12  1  4  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
M  END

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -1.6577   -2.2873    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.6822    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.5416   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.2646   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9132    0.2433   -1.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.7618   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    1.2264   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.9247    0.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9964    0.2202    0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.3985    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    2.8360   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.2121   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    1.0186   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -1.2500   -0.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -1.2598   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.5671    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -2.8080    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.8276    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    0.4708   -0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3295    1.3491    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    0.8654    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    0.6679    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -0.3774   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    1.7650   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.3948   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -0.6839   -2.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.5649   -2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -2.7484    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -1.4884    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -3.0202    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.6477    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -2.9781   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.8986   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -3.3778   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    0.3281    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    0.6063   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.5837    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    0.0943   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811   -0.7355    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    3.0376    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    2.5652    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    3.5946   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.8075   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -2.0542   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.3029   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -3.6062    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.9267   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.3916    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.4727    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.0445    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    1.6262    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250    2.2971    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    1.6247   -3.0398 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 19 25  1  0
 25 27  1  0
 25 26  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
M  END


  Mrv1533007131513262D          

 27 26  0  0  0  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  4  0  0  0
 17 14  2  0  0  0  0
 18  9  1  4  0  0  0
 18 10  2  0  0  0  0
 19 12  1  4  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)

> <INCHI_KEY>
BUADZOJMDKUNMV-UHFFFAOYSA-N

> <FORMULA>
C15H26N4O8

> <MOLECULAR_WEIGHT>
390.393

> <EXACT_MASS>
390.175063813

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5908792089894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.467452170420719

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.265027522619317

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.778231538445251

> <JCHEM_PKA_STRONGEST_BASIC>
9.010723610353699

> <JCHEM_POLAR_SURFACE_AREA>
218.61999999999995

> <JCHEM_REFRACTIVITY>
90.7904

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.400   2.667   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      10.780   8.002   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.930   6.668   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.860   5.335   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.860  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.550   4.001   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.780   5.335   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5   10   17                                                       
CONECT    6    8   20                                                       
CONECT    7    1    2   12                                                  
CONECT    8    6   13   16                                                  
CONECT    9    3   15   18                                                  
CONECT   10    5   18   21                                                  
CONECT   11    4   22   23                                                  
CONECT   12    7   14   19                                                  
CONECT   13    8   19   24                                                  
CONECT   14   12   17   25                                                  
CONECT   15    9   26   27                                                  
CONECT   16    8                                                            
CONECT   17    5   14                                                       
CONECT   18    9   10                                                       
CONECT   19   12   13                                                       
CONECT   20    6                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
Serylvalylglycylglutamate	Generator

Chemical Formula

C₁₅H₂₆N₄O₈

Average Mass

390.3930 Da

Monoisotopic Mass

390.17506 Da

IUPAC Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

Traditional Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)

InChI Key

BUADZOJMDKUNMV-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
Alternaria alternata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	218.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	38.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

FDB003260

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

18744842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid (NP0207053)

MOL for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

3D MOL for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

3D SDF for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

3D-SDF for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

PDB for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

3D PDB for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

SMILES for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

INCHI for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

Structure for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)

3D Structure for NP0207053 (2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid)