NP-MRD: Showing NP-Card for n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid (NP0323138)

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Record Information

Version

1.0

Created at

2022-09-12 02:22:29 UTC

Updated at

2022-09-12 02:22:29 UTC

NP-MRD ID

NP0323138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid

Description

N-(5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204222D          

 30 31  0  0  0  0            999 V2000
    0.4948  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231  -11.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369  -12.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224  -10.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369  -10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7514  -10.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369   -9.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7514   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6446   -8.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896   -7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3982   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0571   -8.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050   -9.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766  -10.4002    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
  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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
   -9.7591   -2.0311    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8989   -1.7581   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5619   -1.1730   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8551    0.1232    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699    0.8040    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    1.1376   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    1.8221   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.9254    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    1.5925    1.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4366    2.7723    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    2.9218    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5326    3.0740    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.0125   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    1.0551   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.8649    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1138    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.0965   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4661   -1.7287   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.6199   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.3109   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.6526    0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -0.9402   -0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -0.7657   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -1.7125   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -1.1399    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6216   -1.7771    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722   -1.3945   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    0.2297    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    0.4809   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    1.6250   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4251   -2.8884   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3841   -1.1425    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1690   -2.2596    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4072   -1.0124   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -2.6918   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878   -1.9088    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380   -1.0433   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124   -0.1348    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703    0.7916   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    0.2094    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    1.7706    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    0.2124   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.7794   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.7582    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.0620   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.5349    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    0.0419    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    0.9096    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    3.4436   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    4.0642   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    3.0475    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.0586   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.3464   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.5901    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -0.1695    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -1.9437    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -2.3965   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    0.2865   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.3782   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    0.3717    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -2.7832   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9306   -2.8264    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -1.1950    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.8323    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037   -2.4586   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -0.8904   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  0
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 17 56  1  1
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 21 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
M  END


  Mrv1652309122204222D          

 30 31  0  0  0  0            999 V2000
    0.4948  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231  -11.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6079  -12.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369  -12.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224  -10.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369  -10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7514  -10.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369   -9.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7514   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6446   -8.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896   -7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3982   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0571   -8.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050   -9.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766  -10.4002    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
  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
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  9 11  1  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1OC1CC=CC=CC(O)CC(O)=NC1=CC(C)(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H37NO5/c1-4-5-6-7-8-11-14-20-21(29-20)15-12-9-10-13-18(26)16-22(27)25-19-17-24(2,3)30-23(19)28/h9-10,12-13,17-18,20-21,26H,4-8,11,14-16H2,1-3H3,(H,25,27)

> <INCHI_KEY>
MANRNIGLLXPOCY-UHFFFAOYSA-N

> <FORMULA>
C24H37NO5

> <MOLECULAR_WEIGHT>
419.562

> <EXACT_MASS>
419.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.96504415722959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid

> <JCHEM_LOGP>
4.986779759333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.824289393746831

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9630978932086185

> <JCHEM_PKA_STRONGEST_BASIC>
0.36652855713256993

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
120.6523

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.924 -21.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.257 -22.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.591 -21.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.925 -22.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258 -21.901   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.592 -22.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.926 -21.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259 -22.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.593 -21.901   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.363 -20.567   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.133 -21.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.467 -22.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.800 -21.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.134 -22.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.468 -21.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.801 -22.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.135 -21.901   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.469 -22.671   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.135 -20.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.469 -19.591   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.803 -20.361   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      22.469 -18.051   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      23.803 -17.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.964 -15.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.470 -15.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.994 -13.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.877 -14.803   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.240 -16.763   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.209 -17.907   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.530 -19.414   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-(5,5-Dimethyl-2-oxo-2,5-dihydrofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidate	Generator

Chemical Formula

C₂₄H₃₇NO₅

Average Mass

419.5620 Da

Monoisotopic Mass

419.26717 Da

IUPAC Name

N-(5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid

Traditional Name

N-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1OC1CC=CC=CC(O)CC(O)=NC1=CC(C)(C)OC1=O

InChI Identifier

InChI=1S/C24H37NO5/c1-4-5-6-7-8-11-14-20-21(29-20)15-12-9-10-13-18(26)16-22(27)25-19-17-24(2,3)30-23(19)28/h9-10,12-13,17-18,20-21,26H,4-8,11,14-16H2,1-3H3,(H,25,27)

InChI Key

MANRNIGLLXPOCY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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
logP	4.99	ChemAxon
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.65 m³·mol⁻¹	ChemAxon
Polarizability	49.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72752923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid (NP0323138)

MOL for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

3D MOL for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

3D SDF for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

3D-SDF for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

PDB for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

3D PDB for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

SMILES for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

INCHI for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

Structure for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)

3D Structure for NP0323138 (n-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienimidic acid)