NP-MRD: Showing NP-Card for [(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate (NP0246314)

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Record Information

Version

2.0

Created at

2022-09-07 07:44:29 UTC

Updated at

2022-09-07 07:44:30 UTC

NP-MRD ID

NP0246314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate

Description

Corynocarpin belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate is found in Astragalus canadensis. Based on a literature review very few articles have been published on Corynocarpin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209442D          

 33 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  6   5   1   7  -1  18   1  20  -1  31   1  33  -1
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.9795   -1.4498    0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -1.6270   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -2.4362   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -2.9293   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -1.8288   -0.8938 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5995   -1.6866    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -0.8780   -1.8583 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0023   -1.0267   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.2645    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.2905    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6544   -0.7967    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.4457    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8718   -1.3522    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -2.0857    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.9080    2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -3.0335    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -3.6971    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263   -4.5985    0.7713 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5205   -4.7393   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -5.3200    1.5063 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2605    0.9260    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1676    1.9036    1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.2996   -0.8313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7327    0.5500   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    1.1673   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5920    2.4558   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    2.9176   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.1294   -2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    4.2687   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    4.9775    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    6.3011    0.2685 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0077    6.6897   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    7.1261    1.2536 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0318   -3.2706   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.7975   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.5256   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491   -3.5359   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.8284    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.5545    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.9041    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.4884    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.5393   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -3.7936   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -4.2720    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -2.9118    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    0.9896   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    1.6504    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.3610   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.5740   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    0.6183   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    4.1111   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.8343   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    4.9969   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    4.4696    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 31 32  2  0
 25 10  1  0
 10  9  1  0
  9  8  1  0
  8  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 18 19  2  0
 12 21  1  0
 22 47  1  0
 21 46  1  6
 23 48  1  6
 24 49  1  0
 25 50  1  6
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 10 40  1  1
  9 38  1  0
  9 39  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
 12 41  1  1
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
M  CHG  6   5   1   7  -1  18   1  20  -1  31   1  33  -1
M  END


  Mrv1652309072209442D          

 33 33  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  6   5   1   7  -1  18   1  20  -1  31   1  33  -1
M  END
> <DATABASE_ID>
NP0246314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)CC[N+]([O-])=O)[C@@H](COC(=O)CC[N+]([O-])=O)O[C@H]1OC(=O)CC[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-14(32-10(20)2-5-17(26)27)12(22)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13-,14-,15+/m1/s1

> <INCHI_KEY>
GYHRQRFMWSVZDC-FYIZZCSQSA-N

> <FORMULA>
C15H21N3O15

> <MOLECULAR_WEIGHT>
483.339

> <EXACT_MASS>
483.097266988

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25112917940013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate

> <JCHEM_LOGP>
-1.7076337810000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.668376652537033

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.190630800998393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6938267467335537

> <JCHEM_POLAR_SURFACE_AREA>
258.00999999999993

> <JCHEM_REFRACTIVITY>
92.54899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate

> <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      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+1
HETATM    6  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+1
HETATM   32  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁N₃O₁₅

Average Mass

483.3390 Da

Monoisotopic Mass

483.09727 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)CC[N+]([O-])=O)[C@@H](COC(=O)CC[N+]([O-])=O)O[C@H]1OC(=O)CC[N+]([O-])=O

InChI Identifier

InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-14(32-10(20)2-5-17(26)27)12(22)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13-,14-,15+/m1/s1

InChI Key

GYHRQRFMWSVZDC-FYIZZCSQSA-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
Astragalus canadensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
1,2-diol
C-nitro compound
Secondary alcohol
Organic nitro compound
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic oxoazanium
Acetal
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic zwitterion
Carbonyl group
Organic salt
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

10276657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate (NP0246314)

MOL for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

3D MOL for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

3D SDF for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

3D-SDF for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

PDB for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

3D PDB for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

SMILES for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

INCHI for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

Structure for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)

3D Structure for NP0246314 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-3,6-bis[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoate)