NP-MRD: Showing NP-Card for 5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid (NP0246291)

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Record Information

Version

2.0

Created at

2022-09-07 07:42:36 UTC

Updated at

2022-09-07 07:42:36 UTC

NP-MRD ID

NP0246291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid

Description

BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups. 5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid is found in Streptomyces coelicolor. Based on a literature review very few articles have been published on BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209422D          

 32 34  0  0  0  0            999 V2000
    2.6737   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -5.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027  -15.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421  -15.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242  -16.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296  -15.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    7.2965    1.1738   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    0.4871   -1.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5335    0.5458   -2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    1.6378   -3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -0.6446   -3.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.8202   -1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -0.9107   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.2218    0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3428   -0.2893    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.0978    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.5704    2.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.6650    1.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.4354    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.7917    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.7913    1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5604    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.5605    2.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.3440    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -0.1111    0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3742   -1.1710   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -0.7557   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.5418   -1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0791    0.8474   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703    0.8057   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440    1.9657   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619   -0.2276    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    1.3656   -1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    1.2855   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.0171    3.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.4528    3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.2047   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    1.1268   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    0.4699    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    1.4151   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    2.0810   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -1.4783   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -1.1449    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -1.8490   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.7984    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -2.4994    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.3356   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -1.3560   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    0.2540    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -0.1448    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -1.9440   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -1.7589    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383    1.9254   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    0.2157   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738    0.6345   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.3994    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.8898    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.8386    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.5294    3.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -2.1095    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.9957    3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    0.6188    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0124   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.2578   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8 31  1  0
 31 32  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 29  1  0
 29 30  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 27 28  1  0
 22 24  1  1
 24 26  1  0
 24 25  2  0
  2  3  1  6
  3  5  1  0
  3  4  2  0
 32  2  1  0
 30 12  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  1
 31 57  1  0
 31 58  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 19 44  1  1
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 51  1  0
 28 52  1  0
 26 50  1  0
  5 36  1  0
M  END


  Mrv1652309072209422D          

 32 34  0  0  0  0            999 V2000
    2.6737   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -5.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027  -15.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421  -15.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242  -16.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296  -15.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(OCC(CO1)OC(=O)N1CCN(CC1)C(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
GNQQJZKGGHOMBD-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O12

> <MOLECULAR_WEIGHT>
462.408

> <EXACT_MASS>
462.148574285

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.777373418951086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid

> <JCHEM_LOGP>
0.03084729133333279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.223475219985091

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6214153097314994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8064555331876497

> <JCHEM_POLAR_SURFACE_AREA>
170.59999999999997

> <JCHEM_REFRACTIVITY>
99.3926

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic 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  C   UNK     0       4.991 -10.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011 -10.370   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.538  -8.923   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.495 -10.638   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335 -21.560   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.658 -29.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.679 -29.670   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.205 -31.117   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.162 -29.402   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   32                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   19                                                       
CONECT   29   15   30                                                       
CONECT   30   29   12                                                       
CONECT   31    8   32                                                       
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆N₂O₁₂

Average Mass

462.4080 Da

Monoisotopic Mass

462.14857 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(OCC(CO1)OC(=O)N1CCN(CC1)C(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)

InChI Key

GNQQJZKGGHOMBD-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
Streptomyces coelicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Piperazine carboxylic acids

Alternative Parents

Substituents

Piperazine-1-carboxylic acid
Ketal
Meta-dioxane
Dicarboxylic acid or derivatives
Carbamic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
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

3572113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4369594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid (NP0246291)

MOL for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

3D MOL for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

3D SDF for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

3D-SDF for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

PDB for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

3D PDB for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

SMILES for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

INCHI for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

Structure for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)

3D Structure for NP0246291 (5-(4-{[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}piperazine-1-carbonyloxy)-2-methyl-1,3-dioxane-2-carboxylic acid)