NP-MRD: Showing NP-Card for Schizokinen (NP0021377)

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Record Information

Version

2.0

Created at

2021-01-06 06:38:04 UTC

Updated at

2021-07-15 17:36:11 UTC

NP-MRD ID

NP0021377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schizokinen

Provided By

NPAtlas

Description

Schizokinen is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Schizokinen is found in Bacillus. Schizokinen was first documented in 1967 (PMID: 4960152). Based on a literature review a small amount of articles have been published on Schizokinen (PMID: 4332462) (PMID: 16346301) (PMID: 6806241).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105153D          

 57 56  0  0  0  0            999 V2000
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    5.3914    0.6302    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.3401    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    1.4436    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.2298   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.6673   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.3073   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.8526   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    2.0075   -3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    2.2314   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.8501   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.0452   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6838   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    0.8372   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    1.3522    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -0.9084    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -1.6208   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.4104    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.5658    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -1.3028    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    0.1267    3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.6254   -5.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C(O[H])(C(=O)O[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)

> <INCHI_KEY>
YILWWVUXGMGOAM-UHFFFAOYSA-N

> <FORMULA>
C16H28N4O9

> <MOLECULAR_WEIGHT>
420.419

> <EXACT_MASS>
420.185628498

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80792847239004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3-(N-hydroxyacetamido)propyl]carbamoyl}-2-({[3-(N-hydroxyacetamido)propyl]carbamoyl}methyl)propanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.331938935999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.099497763804129

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5542020840796535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8854730869289726

> <JCHEM_POLAR_SURFACE_AREA>
196.81

> <JCHEM_REFRACTIVITY>
97.10889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3-(N-hydroxyacetamido)propyl]carbamoyl}-2-({[3-(N-hydroxyacetamido)propyl]carbamoyl}methyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
    7.7579   -1.7843    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -1.2669    3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -0.8126    4.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -1.3294    1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.8382    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -0.8265    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.6054    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.3177    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.6477   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.1530   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.1937   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.3861   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0712   -3.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.2838   -3.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.4807   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.2998   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.6817   -1.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.4581   -1.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.6229   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    0.5468   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.7682    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -0.6455    1.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.1678    2.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866   -1.0265    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204   -0.9250    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -1.4653    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2182   -4.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.9093   -4.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    0.7091   -5.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.2269    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -1.4639    4.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -2.8460    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -1.1707    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -1.0179    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.4266    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.1886    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.6302    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.3401    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    1.4436    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.2298   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.6673   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.3073   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.8526   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    2.0075   -3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    2.2314   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.8501   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.0452   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6838   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    0.8372   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    1.3522    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -0.9084    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -1.6208   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.4104    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.5658    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -1.3028    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    0.1267    3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.6254   -5.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.758  -1.784   3.334  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.359  -1.267   3.124  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.679  -0.813   4.067  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.873  -1.329   1.802  0.00  0.00           N+0
HETATM    5  O   UNK     0       6.606  -1.838   0.767  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.533  -0.827   1.470  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.706   0.605   1.100  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.443   1.318   0.678  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.866   0.648  -0.466  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.686   1.153  -1.119  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.154   2.194  -0.697  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.182   0.386  -2.268  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.162   1.071  -3.079  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.718   2.284  -3.618  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.079   1.481  -2.422  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.849   0.300  -1.844  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.094  -0.682  -1.559  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.149   0.458  -1.732  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.534   0.623  -1.611  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.030   0.547  -0.208  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.759  -0.768   0.459  0.00  0.00           C+0
HETATM   22  N   UNK     0      -5.340  -0.646   1.814  0.00  0.00           N+0
HETATM   23  O   UNK     0      -4.557  -0.168   2.792  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.687  -1.026   2.030  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.320  -0.925   3.358  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.365  -1.465   1.060  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.160   0.218  -4.314  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.675  -0.909  -4.170  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.122   0.709  -5.569  0.00  0.00           O+0
HETATM   30  H   UNK     0       8.367  -1.227   2.563  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.101  -1.464   4.326  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.857  -2.846   3.111  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.036  -1.171   0.213  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.829  -1.018   2.304  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.165  -1.427   0.617  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.246   1.189   1.873  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.391   0.630   0.201  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.745   2.340   0.341  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.733   1.444   1.521  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.331  -0.230  -0.819  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.989  -0.667  -1.990  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.128   0.307  -2.954  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.032   2.853  -3.926  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.768   2.007  -3.145  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.892   2.231  -1.636  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.309  -0.850  -1.281  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.156  -0.045  -2.284  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.762   1.684  -1.968  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.111   0.837  -0.209  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.468   1.352   0.366  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.674  -0.908   0.648  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.216  -1.621  -0.047  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.847  -0.410   3.681  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.233  -1.566   3.381  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.610  -1.303   4.120  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.559   0.127   3.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.470   1.625  -5.766  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   33                                                       
CONECT    6    4    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   41   42                                             
CONECT   13   12   14   15   27                                             
CONECT   14   13   43                                                       
CONECT   15   13   16   44   45                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   51   52                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   53                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   54   55   56                                             
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   57                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

RDKit          3D

57 56  0  0  0  0  0  0  0  0999 V2000
    7.7579   -1.7843    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -1.2669    3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -0.8126    4.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -1.3294    1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.8382    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -0.8265    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.6054    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.3177    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.6477   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.1530   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.1937   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.3861   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0712   -3.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.2838   -3.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.4807   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0940   -0.6817   -1.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5339    0.6229   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    0.5468   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.7682    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -0.6455    1.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.1678    2.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866   -1.0265    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204   -0.9250    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -1.4653    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2182   -4.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.9093   -4.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    0.7091   -5.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.2269    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -1.4639    4.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -2.8460    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -1.1707    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -1.0179    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.4266    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.1886    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.6302    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.3401    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    1.4436    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.2298   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.6673   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.3073   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.8526   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    2.0075   -3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    2.2314   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.8501   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.0452   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6838   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    0.8372   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    1.3522    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -0.9084    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -1.6208   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.4104    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -1.5658    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -1.3028    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    0.1267    3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.6254   -5.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 29 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈N₄O₉

Average Mass

420.4190 Da

Monoisotopic Mass

420.18563 Da

IUPAC Name

2-hydroxy-3-{[3-(N-hydroxyacetamido)propyl]carbamoyl}-2-({[3-(N-hydroxyacetamido)propyl]carbamoyl}methyl)propanoic acid

Traditional Name

2-hydroxy-3-{[3-(N-hydroxyacetamido)propyl]carbamoyl}-2-({[3-(N-hydroxyacetamido)propyl]carbamoyl}methyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)

InChI Key

YILWWVUXGMGOAM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bacillus	NPAtlas	4332462

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Acetohydroxamic acid
Acetamide
Tertiary alcohol
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxamic acid (CHEBI:84582 )
2-hydroxy carboxylic acid (CHEBI:84582 )

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	-1.2	ALOGPS
logP	-4.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.11 m³·mol⁻¹	ChemAxon
Polarizability	41.81 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

NPAtlas ID

NPA027582

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2339862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082425

PDB ID

Not Available

ChEBI ID

84582

Good Scents ID

Not Available

References

General References

Mullis KB, Pollack JR, Neilands JB: Structure of schizokinen, an iron-transport compound from Bacillus megaterium. Biochemistry. 1971 Dec 21;10(26):4894-8. doi: 10.1021/bi00802a010. [PubMed:4332462 ]
Akers HA: Isolation of the siderophore schizokinen from soil of rice fields. Appl Environ Microbiol. 1983 May;45(5):1704-6. doi: 10.1128/aem.45.5.1704-1706.1983. [PubMed:16346301 ]
Byers BR, Powell MV, Lankford CE: Iron-chelating hydroxamic acid (schizokinen) active in initiation of cell division in Bacillus megaterium. J Bacteriol. 1967 Jan;93(1):286-94. doi: 10.1128/jb.93.1.286-294.1967. [PubMed:4960152 ]
Lammers PJ, Sanders-Loehr J: Active transport of ferric schizokinen in Anabaena sp. J Bacteriol. 1982 Jul;151(1):288-94. doi: 10.1128/jb.151.1.288-294.1982. [PubMed:6806241 ]

Showing NP-Card for Schizokinen (NP0021377)

MOL for NP0021377 (Schizokinen)

3D MOL for NP0021377 (Schizokinen)

3D SDF for NP0021377 (Schizokinen)

3D-SDF for NP0021377 (Schizokinen)

PDB for NP0021377 (Schizokinen)

3D PDB for NP0021377 (Schizokinen)

SMILES for NP0021377 (Schizokinen)

INCHI for NP0021377 (Schizokinen)

Structure for NP0021377 (Schizokinen)

3D Structure for NP0021377 (Schizokinen)