NP-MRD: Showing NP-Card for Himeic acid B (NP0005611)

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Record Information

Version

2.0

Created at

2020-12-09 02:49:07 UTC

Updated at

2021-07-15 16:52:30 UTC

NP-MRD ID

NP0005611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Himeic acid B

Provided By

NPAtlas

Description

Himeic acid B, also known as himeate b, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Himeic acid B is found in Aspergillus sp. Based on a literature review very few articles have been published on Himeic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 46 46  0  0  0  0            999 V2000
   -7.9968   -2.4396   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -1.1295   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -0.5939   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -0.4728   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.0965   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.5448   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.6654   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.2578   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.6258    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.2664    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6459    0.4462   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.1895    0.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0390    0.3310   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4167    0.9440   -0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7850    1.0450    1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8717   -0.2176    1.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9145   -1.1964    1.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120   -1.7544    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8879   -2.5246   -0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    1.3418   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    0.8083   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8216    2.3402   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -7.9968   -2.4396   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -1.1295   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -0.5939   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -0.4728   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.0965   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.5448   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.6654   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1989    1.4094   -1.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9748   -0.6506    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118213D          

 46 46  0  0  0  0            999 V2000
   -7.9968   -2.4396   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -1.1295   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -0.5939   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -0.4728   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.0965   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1989    1.4094   -1.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C(=O)C(=C([H])O1)C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO5/c18-17(22)14-12-23-13(11-15(14)19)9-7-5-3-1-2-4-6-8-10-16(20)21/h7,9,11-12H,1-6,8,10H2,(H2,18,22)(H,20,21)/b9-7+

> <INCHI_KEY>
CFCNZKAZHHLTLD-VQHVLOKHSA-N

> <FORMULA>
C17H23NO5

> <MOLECULAR_WEIGHT>
321.373

> <EXACT_MASS>
321.157622845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.063034333726115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-11-(5-carbamoyl-4-oxo-4H-pyran-2-yl)undec-10-enoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.570937160333334

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.54358379380275

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021117018690522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4654300196615617

> <JCHEM_POLAR_SURFACE_AREA>
106.69000000000003

> <JCHEM_REFRACTIVITY>
88.21209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-11-(5-carbamoyl-4-oxopyran-2-yl)undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -7.9968   -2.4396   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -1.1295   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -0.5939   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -0.4728   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.0965   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.5448   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.6654   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.2578   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.6258    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.2664    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.4462   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.1895    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.3310   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.9440   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.0450    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.2176    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1964    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -1.7544    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -1.5455   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -2.5246   -0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    1.3418   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    0.8083   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    1.4094   -1.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054   -3.2325   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -2.5840    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -2.1052    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.2556   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.3698    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.2624    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    1.4223    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.4738   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -0.5563    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.2831    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    2.1964   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.6506    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3183   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    1.9912   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3340   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    1.7679    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.5948    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.7576    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.0684    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -2.0733    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -0.7279    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.0664   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.3402   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 22  4  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -7.997  -2.440  -0.615  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.834  -1.129  -1.115  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.802  -0.594  -1.704  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.550  -0.473  -0.920  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.515  -1.097  -0.256  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.339  -0.545  -0.057  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.049   0.665  -0.483  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.728   1.258  -0.248  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.775   0.626   0.393  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.455   1.266   0.607  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.646   0.446  -0.047  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.961   1.190   0.235  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.039   0.331  -0.444  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.417   0.944  -0.253  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.785   1.045   1.177  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.872  -0.218   1.950  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.915  -1.196   1.572  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.912  -1.754   0.235  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.905  -1.546  -0.557  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.888  -2.525  -0.274  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.043   1.342  -1.155  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.294   0.808  -1.390  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.199   1.409  -1.995  0.00  0.00           O+0
HETATM   24  H   UNK     0      -8.105  -3.232  -1.268  0.00  0.00           H+0
HETATM   25  H   UNK     0      -8.005  -2.584   0.410  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.721  -2.105   0.112  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.547   2.256  -0.623  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.982  -0.370   0.758  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.420   2.262   0.143  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.253   1.422   1.696  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.495   0.474  -1.130  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.730  -0.556   0.391  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.121   1.283   1.317  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.957   2.196  -0.220  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.975  -0.651   0.058  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.812   0.318  -1.510  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.413   1.991  -0.701  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.130   0.334  -0.811  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.059   1.768   1.652  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.774   1.595   1.281  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.878  -0.758   1.876  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.025   0.068   3.045  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.832  -2.073   2.291  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.932  -0.728   1.792  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.960  -3.066  -1.115  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.822   2.340  -1.513  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   31   32                                             
CONECT   12   11   13   33   34                                             
CONECT   13   12   14   35   36                                             
CONECT   14   13   15   37   38                                             
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   45                                                       
CONECT   21    7   22   46                                                  
CONECT   22   21   23    4                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -7.9968   -2.4396   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   -1.1295   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -0.5939   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -0.4728   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.0965   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.5448   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.6654   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.2578   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.6258    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.2664    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.4462   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.1895    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.3310   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.9440   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.0450    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.2176    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1964    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -1.7544    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -1.5455   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -2.5246   -0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    1.3418   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    0.8083   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    1.4094   -1.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054   -3.2325   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -2.5840    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -2.1052    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.2556   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.3698    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.2624    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    1.4223    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.4738   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -0.5563    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.2831    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    2.1964   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.6506    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3183   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    1.9912   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3340   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    1.7679    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.5948    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.7576    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.0684    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -2.0733    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -0.7279    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.0664   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.3402   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 22  4  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Himeate b	Generator
(10E)-11-[5-(C-Hydroxycarbonimidoyl)-4-oxo-4H-pyran-2-yl]undec-10-enoate	Generator

Chemical Formula

C₁₇H₂₃NO₅

Average Mass

321.3730 Da

Monoisotopic Mass

321.15762 Da

IUPAC Name

(10E)-11-(5-carbamoyl-4-oxo-4H-pyran-2-yl)undec-10-enoic acid

Traditional Name

(10E)-11-(5-carbamoyl-4-oxopyran-2-yl)undec-10-enoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1=COC(\C=C\CCCCCCCCC(O)=O)=CC1=O

InChI Identifier

InChI=1S/C17H23NO5/c18-17(22)14-12-23-13(11-15(14)19)9-7-5-3-1-2-4-6-8-10-16(20)21/h7,9,11-12H,1-6,8,10H2,(H2,18,22)(H,20,21)/b9-7+

InChI Key

CFCNZKAZHHLTLD-VQHVLOKHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspergillus sp.	NPAtlas	15582438

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Pyranone
Pyran
Unsaturated fatty acid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen 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	2.81	ALOGPS
logP	2.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.21 m³·mol⁻¹	ChemAxon
Polarizability	35.06 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA003696

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10191862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Himeic acid B (NP0005611)

MOL for NP0005611 (Himeic acid B)

3D MOL for NP0005611 (Himeic acid B)

3D SDF for NP0005611 (Himeic acid B)

3D-SDF for NP0005611 (Himeic acid B)

PDB for NP0005611 (Himeic acid B)

3D PDB for NP0005611 (Himeic acid B)

SMILES for NP0005611 (Himeic acid B)

INCHI for NP0005611 (Himeic acid B)

Structure for NP0005611 (Himeic acid B)

3D Structure for NP0005611 (Himeic acid B)