NP-MRD: Showing NP-Card for n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid (NP0251005)

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Record Information

Version

2.0

Created at

2022-09-07 14:03:04 UTC

Updated at

2022-09-07 14:03:04 UTC

NP-MRD ID

NP0251005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

Description

N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxo-4H-pyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid is found in Myxococcus fulvus. Based on a literature review very few articles have been published on N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxo-4H-pyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216032D          

 31 31  0  0  1  0            999 V2000
   -2.1434    7.0125    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    0.8250    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  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
   -0.0000   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  2  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -7.1729    0.8544    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    0.9809    2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671    2.3825    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    2.7241    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    2.1208   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    2.3528   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.3448    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.7907   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.0273    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.3345    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.5491   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.2351   -2.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.3286   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.7184   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -1.3549   -3.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -2.3739   -1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -2.7366   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -3.4990   -0.8467 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4385   -4.7877   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -2.6501   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.3514   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -0.5575   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.6798    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    1.3423    0.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    2.3177    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    2.8390    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    2.9098   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    2.7861   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -2.4185    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.7151    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.4433    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0739    1.4123    3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500   -0.2206    3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    1.3320    4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    0.7775    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.2002    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4268    3.0460    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    3.8522    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565    2.6003   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    2.9552   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    1.3932   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    2.9363   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    1.2052    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.0147   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -1.4574    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.1817    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.2150    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -1.9975   -3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -3.7228   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -5.3266   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441   -5.3948   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -4.5132    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -2.3818    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -3.2221   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.8001   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.5717   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327   -0.9823   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.0420    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    2.2261    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    3.4164   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    1.7607   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.2005   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.6933    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 27 28  1  0
 30 13  1  0
  1 32  1  0
  1 33  1  0
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  3 37  1  0
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  4 39  1  0
  4 40  1  0
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  7 44  1  0
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 29 64  1  0
 18 50  1  6
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 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
M  END


  Mrv1652309072216032D          

 31 31  0  0  1  0            999 V2000
   -2.1434    7.0125    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    0.8250    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  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
   -0.0000   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 17 29  2  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0251005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)OC(=CC1=O)[C@H](C)CC\C=C\N=C(O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,28H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1

> <INCHI_KEY>
QGVPFCJNKMEFPM-WXFBSNOUSA-N

> <FORMULA>
C24H33NO6

> <MOLECULAR_WEIGHT>
431.529

> <EXACT_MASS>
431.230787787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69047441383282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxo-4H-pyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

> <JCHEM_LOGP>
5.9830976407697785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.421128484636979

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352856668688151

> <JCHEM_PKA_STRONGEST_BASIC>
3.201646452005363

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
134.07630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic 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      -4.001  13.090   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      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   17   30                                                       
CONECT   30   29   13   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxo-4H-pyran-2-yl}hex-1-en-1-yl]methoxycarboximidate	Generator

Chemical Formula

C₂₄H₃₃NO₆

Average Mass

431.5290 Da

Monoisotopic Mass

431.23079 Da

IUPAC Name

N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxo-4H-pyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

Traditional Name

N-[(1E,5R)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)OC(=CC1=O)[C@H](C)CC\C=C\N=C(O)OC

InChI Identifier

InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,28H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1

InChI Key

QGVPFCJNKMEFPM-WXFBSNOUSA-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
Myxococcus fulvus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl ketones

Alternative Parents

Substituents

Aryl ketone
Pyranone
Alpha-branched alpha,beta-unsaturated-ketone
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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
logP	5.98	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	134.08 m³·mol⁻¹	ChemAxon
Polarizability	48.69 Å³	ChemAxon
Number of Rings	1	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

4944213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid (NP0251005)

MOL for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D MOL for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D SDF for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D-SDF for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

PDB for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D PDB for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

SMILES for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

INCHI for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

Structure for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D Structure for NP0251005 (n-[(1e,5r)-5-{5-[(2e,4e)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)