NP-MRD: Showing NP-Card for 6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (NP0230321)

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Record Information

Version

1.0

Created at

2022-09-06 10:43:59 UTC

Updated at

2022-09-06 10:43:59 UTC

NP-MRD ID

NP0230321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

Description

6-(Acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]Nonane-1-carboxylic acid belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid is found in Pseudomonas syringae. Based on a literature review very few articles have been published on 6-(acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]Nonane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212442D          

 26 27  0  0  0  0            999 V2000
    0.9562    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -1.1617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    1.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -3.1380    1.8429   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615    1.4840   -1.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.9223   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    2.9605   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.2835    0.7462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8525    0.7452    1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    2.6703    1.4742 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.0632    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.4409   -0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9311    2.2710   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    2.8611   -1.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.4150   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.3661   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.4813    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9792   -0.7484   -0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5763   -1.8363    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -2.6047   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -3.7601    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -2.3200   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.9763   -0.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8698   -0.9872   -2.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.0175    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6611   -0.0778   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.6024    0.4164 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1998    0.0553    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.3391    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -2.2752    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    3.9270   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    0.8488    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    1.4272    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    2.9990    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    2.5666    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    0.2290    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.5691   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -3.7691    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -4.7002   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -3.6220    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.9839   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.7351   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.0940   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.3470    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.1621    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -2.3324   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  2  0
 17 16  1  0
 16 15  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 24 27  1  0
 24 25  2  0
 22  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  1
  5 14  1  0
 14 13  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 10  1  6
 10 12  1  0
 10 11  2  0
 14 15  1  0
 13  9  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 15 34  1  6
 20 38  1  1
 21 39  1  0
 21 40  1  0
 22 41  1  1
 26 42  1  0
 27 43  1  0
  8 30  1  0
  8 31  1  0
  6 29  1  0
 14 33  1  1
  4 28  1  0
  2  1  1  0
 12 32  1  0
M  END


  Mrv1652309062212442D          

 26 27  0  0  0  0            999 V2000
    0.9562    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -1.1617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    1.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(N)C(OP(O)(O)=O)C2(CSC(O)(C1O2)C(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)

> <INCHI_KEY>
UVAAUIDYGIWLMB-UHFFFAOYSA-N

> <FORMULA>
C11H17N2O11PS

> <MOLECULAR_WEIGHT>
416.29

> <EXACT_MASS>
416.029067547

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18155736585859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <JCHEM_LOGP>
-8.572572794489457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8437984267407073

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.907004516519767

> <JCHEM_PKA_STRONGEST_BASIC>
12.810866929863922

> <JCHEM_POLAR_SURFACE_AREA>
229.91999999999996

> <JCHEM_REFRACTIVITY>
91.51330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.785   4.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.297   3.944   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.792   5.033   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.101   2.456   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.988   1.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.398  -0.055   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.142  -0.055   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.988  -1.478   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.101  -2.567   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -1.589  -2.169   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -3.076  -1.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.987  -3.656   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.190  -0.681   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.410  -2.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.410  -3.608   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.744  -4.378   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.077  -4.378   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.833  -1.478   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       4.423  -0.055   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       3.833   1.367   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.034   2.894   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.360   1.568   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.298   0.347   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       5.949   2.991   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.410   1.957   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.907  -0.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8   15   18   26                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20    5   26                                                  
CONECT   26   25   14                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Value	Source
6-(Acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylate	Generator

Chemical Formula

C₁₁H₁₇N₂O₁₁PS

Average Mass

416.2900 Da

Monoisotopic Mass

416.02907 Da

IUPAC Name

6-(acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

Traditional Name

6-(acetyloxy)-7-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(N)C(OP(O)(O)=O)C2(CSC(O)(C1O2)C(O)=N)C(O)=O

InChI Identifier

InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)

InChI Key

UVAAUIDYGIWLMB-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 syringae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Gamma amino acid or derivatives
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Oxane
1,4-oxathiane
Phosphoric acid ester
Pyran
Alkyl phosphate
Primary carboxylic acid amide
Amino acid
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
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	-8.6	ChemAxon
pKa (Strongest Acidic)	-5.9	ChemAxon
pKa (Strongest Basic)	12.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.51 m³·mol⁻¹	ChemAxon
Polarizability	34.18 Å³	ChemAxon
Number of Rings	2	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95640963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14217090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (NP0230321)

MOL for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

3D MOL for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

3D SDF for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

3D-SDF for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

PDB for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

3D PDB for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

SMILES for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

INCHI for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

Structure for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)

3D Structure for NP0230321 (6-(acetyloxy)-7-amino-4-hydroxy-4-(c-hydroxycarbonimidoyl)-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid)