NP-MRD: Showing NP-Card for nocardicin f (NP0256136)

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Record Information

Version

1.0

Created at

2022-09-07 20:51:46 UTC

Updated at

2022-09-07 20:51:46 UTC

NP-MRD ID

NP0256136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nocardicin f

Description

Nocardicin F belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring. nocardicin f is found in Apis cerana. It was first documented in 1998 (PMID: 9804844). Based on a literature review very few articles have been published on nocardicin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222512D          

 29 31  0  0  1  0            999 V2000
    3.3631   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -1.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9341   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -3.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6486   -4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -6.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -7.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -7.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.3689   -2.4039    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -2.3599    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -3.0953    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.5115   -0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001   -0.0630   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.6658    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    1.9980    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    2.6459   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    3.9856   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    1.9096   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.5847   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.6235   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -1.4463    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.4770    0.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352   -2.3245    0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.2083    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.1767   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.1351    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.1912    0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.3833    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    0.0403   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.0178   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758    1.1917   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    2.4186   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    3.5799   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    2.4565   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.2703   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -2.0295   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.0044   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -2.9089    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.7955   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.1429    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    2.5203    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    4.1495    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    2.4507   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0462   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.7435    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -0.4347    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.5140    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    0.1398   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -2.9067    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.9271   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    1.1793   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    4.4716   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.3848   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    1.4141    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 28  1  0
 28 29  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 28 14  1  0
 27 21  1  0
 11  5  1  0
 20 41  1  0
 17 40  1  0
 14 39  1  1
 13 37  1  0
 13 38  1  0
  4 31  1  6
  3 30  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv1652309072222512D          

 29 31  0  0  1  0            999 V2000
    3.3631   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -1.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9341   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -3.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6486   -4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -6.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -7.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -7.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C(\C(O)=N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1

> <INCHI_KEY>
NMMOYDKOFASOBV-ORWLQXDRSA-N

> <FORMULA>
C19H17N3O7

> <MOLECULAR_WEIGHT>
399.359

> <EXACT_MASS>
399.106649899

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88222000345782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(3S)-3-{[(2E)-1-hydroxy-2-(hydroxyimino)-2-(4-hydroxyphenyl)ethylidene]amino}-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid

> <JCHEM_LOGP>
1.702411085

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.159981644335275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0129722379549877

> <JCHEM_PKA_STRONGEST_BASIC>
0.3473147620828366

> <JCHEM_POLAR_SURFACE_AREA>
163.25

> <JCHEM_REFRACTIVITY>
99.1988

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(3S)-3-{[(2E)-1-hydroxy-2-(hydroxyimino)-2-(4-hydroxyphenyl)ethylidene]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic 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  O   UNK     0       6.278  -0.996   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.278  -2.536   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.611  -3.306   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.944  -3.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.610  -2.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.277  -3.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943  -2.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.943  -0.996   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.391  -0.226   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.277  -0.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.610  -0.996   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.944  -4.846   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.033  -5.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.944  -7.023   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.944  -8.563   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.610  -9.333   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.277  -8.563   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.610 -10.873   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.944 -11.643   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.944 -13.183   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.277 -11.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.277 -13.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.943 -13.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.391 -13.183   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.724 -13.953   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.391 -11.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.943 -10.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.855  -5.934   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.315  -5.934   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   14   12   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇N₃O₇

Average Mass

399.3590 Da

Monoisotopic Mass

399.10665 Da

IUPAC Name

(2R)-2-[(3S)-3-{[(2E)-1-hydroxy-2-(hydroxyimino)-2-(4-hydroxyphenyl)ethylidene]amino}-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

(R)-[(3S)-3-{[(2E)-1-hydroxy-2-(hydroxyimino)-2-(4-hydroxyphenyl)ethylidene]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

O\N=C(\C(O)=N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1

InChI Key

NMMOYDKOFASOBV-ORWLQXDRSA-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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ketoxime
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:33012 )
nocardicin (CHEBI:33012 )

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	1.7	ChemAxon
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.2 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

20126649

KEGG Compound ID

C17354

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135476788

PDB ID

Not Available

ChEBI ID

33012

Good Scents ID

Not Available

References

General References

Reeve AM, Breazeale SD, Townsend CA: Purification, characterization, and cloning of an S-adenosylmethionine-dependent 3-amino-3-carboxypropyltransferase in nocardicin biosynthesis. J Biol Chem. 1998 Nov 13;273(46):30695-703. doi: 10.1074/jbc.273.46.30695. [PubMed:9804844 ]
LOTUS database [Link]

Showing NP-Card for nocardicin f (NP0256136)

MOL for NP0256136 (nocardicin f)

3D MOL for NP0256136 (nocardicin f)

3D SDF for NP0256136 (nocardicin f)

3D-SDF for NP0256136 (nocardicin f)

PDB for NP0256136 (nocardicin f)

3D PDB for NP0256136 (nocardicin f)

SMILES for NP0256136 (nocardicin f)

INCHI for NP0256136 (nocardicin f)

Structure for NP0256136 (nocardicin f)

3D Structure for NP0256136 (nocardicin f)