NP-MRD: Showing NP-Card for 3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid (NP0147132)

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Record Information

Version

2.0

Created at

2022-09-02 02:40:32 UTC

Updated at

2022-09-02 02:40:32 UTC

NP-MRD ID

NP0147132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid

Description

3-Hydroxy-N-(2-{3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. 3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid is found in Pseudomonas fluorescens. Based on a literature review very few articles have been published on 3-hydroxy-N-(2-{3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204402D          

 29 30  0  0  0  0            999 V2000
   10.4006    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5440    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2584    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9729    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6874    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1163    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5453    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2597    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2597    4.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9742    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6887    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6887    4.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031    2.8441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1176    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321    2.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1176    4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9183    5.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7253    5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0609    6.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1378    4.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8915    4.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8052    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9983    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5858    4.1585    0.0000 C   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
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
    8.6199    1.4784    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    0.0437    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.1400    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614   -1.5919    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -2.0771    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.8684   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.5585   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    0.5469   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.4557   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.6148    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.4857    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.5256   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7276    0.4732   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -0.5448    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.5681   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.2936   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.2447   -0.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -2.1440   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -3.3847   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -1.9635    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.8830    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0136   -0.9004    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    0.3015    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7714    0.5499    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9188    1.1524    0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893    2.3679   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3219    1.8690   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.7600   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6158    0.4943    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9746    1.9882   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5366    1.9686    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    1.5064    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -0.3400    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -0.6584    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    0.2576   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.4395    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.1273   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -1.9850    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -3.2167    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.8608    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -2.4104   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.5722   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2079   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.7892   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.4062   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.0418    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.4715   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    1.4484    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.6330    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.5842    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -1.3599    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.4656    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -1.4855   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.3199   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.4982    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.2769    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.1844   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.9318    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    3.0656    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035    2.8103   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    2.6653   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    1.3970   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    1.1796   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -0.1438   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665    1.0148    1.1236 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 21  1  0
 29 25  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 20 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  1
M  END


  Mrv1652309022204402D          

 29 30  0  0  0  0            999 V2000
   10.4006    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5440    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2584    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9729    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6874    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1163    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5453    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2597    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2597    4.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9742    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6887    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6887    4.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031    2.8441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1176    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321    2.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1176    4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9183    5.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7253    5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0609    6.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1378    4.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8915    4.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8052    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9983    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5858    4.1585    0.0000 C   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
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)CC(O)=NC(=O)C=C1OC(=O)N2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27)

> <INCHI_KEY>
BKTRZTWFZZFTDL-UHFFFAOYSA-N

> <FORMULA>
C22H36N2O5

> <MOLECULAR_WEIGHT>
408.539

> <EXACT_MASS>
408.262422267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.352360193735834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-(2-{3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.885885322

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20015497977802

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.358670926661451

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5006967511130695

> <JCHEM_POLAR_SURFACE_AREA>
99.42999999999999

> <JCHEM_REFRACTIVITY>
111.66659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      19.414   5.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.748   6.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.082   5.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.415   6.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.749   5.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.083   6.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.416   5.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.750   6.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.084   5.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.417   6.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.751   5.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.085   6.079   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.085   7.619   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      35.419   5.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.752   6.079   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      36.752   7.619   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      38.086   5.309   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      39.420   6.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.753   5.309   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      39.420   7.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.753   8.389   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.914   9.921   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      42.421  10.241   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      43.047  11.648   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      43.191   8.907   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      44.597   8.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.436   6.749   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.930   6.429   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.160   7.763   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   25                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-N-(2-{3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidate	Generator

Chemical Formula

C₂₂H₃₆N₂O₅

Average Mass

408.5390 Da

Monoisotopic Mass

408.26242 Da

IUPAC Name

3-hydroxy-N-(2-{3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid

Traditional Name

3-hydroxy-N-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)CC(O)=NC(=O)C=C1OC(=O)N2CCCC12

InChI Identifier

InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27)

InChI Key

BKTRZTWFZZFTDL-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
Pseudomonas fluorescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidinones

Alternative Parents

Substituents

Oxazolidinone
Enol ester
Pyrrolidine
Carbamic acid ester
Secondary alcohol
N-acylimine
Carboxylic acid derivative
Oxacycle
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.08	ALOGPS
logP	3.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	111.67 m³·mol⁻¹	ChemAxon
Polarizability	47.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85147395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid (NP0147132)

MOL for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

3D MOL for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

3D SDF for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

3D-SDF for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

PDB for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

3D PDB for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

SMILES for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

INCHI for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

Structure for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)

3D Structure for NP0147132 (3-hydroxy-n-(2-{3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene}acetyl)tetradecanimidic acid)