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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:55 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029829

Secondary Accession Numbers

HMDB29829

Metabolite Identification

Common Name

Norchalciporyl propionate

Description

Norchalciporyl propionate belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on Norchalciporyl propionate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029829
     RDKit          3D
Norchalciporyl propionate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.9543    1.7610    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    0.7732    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -0.1661    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0977    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.0151   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.8757   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.8858    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.8386   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.4293   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -2.3716   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -2.0825   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.8015   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -0.8412   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.1792   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.8496   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    1.1821    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    1.8058    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.6140    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    0.4694   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2615    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.3560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    2.4703    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    1.3505   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.2370    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.6441   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.9133   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.2336    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.1370    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -2.8721   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -0.4192    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -3.4591   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.9551   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.3513    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817    1.3255   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.5775   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    0.0683   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.4194    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.4837    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.4477    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4843   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv0541 05061304522D          

 19 19  0  0  0  0            999 V2000
    3.1553   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4733   -6.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -3.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -5.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029829

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6-

> <INCHI_KEY>
AWLYBJONQDYQAK-QTJNYWJXSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.7899011078364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.4868369796666663

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.23001724427778

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
82.66849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z)-6-(7-methyl-7H-azepin-2-yl)hexa-3,5-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029829
     RDKit          3D
Norchalciporyl propionate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.9543    1.7610    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    0.7732    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -0.1661    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0977    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.0151   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.8757   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.8858    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.8386   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.4293   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -2.3716   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -2.0825   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.8015   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -0.8412   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.1792   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.8496   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    1.1821    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    1.8058    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.6140    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    0.4694   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2615    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.3560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    2.4703    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    1.3505   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.2370    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.6441   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.9133   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.2336    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.1370    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -2.8721   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -0.4192    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -3.4591   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.9551   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.3513    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817    1.3255   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.5775   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    0.0683   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.4194    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.4837    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.4477    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4843   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.890  -5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.683 -11.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.224  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.225  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.558  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.225  -9.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.429  -7.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.906  -7.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.558  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.199  -8.728   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.558 -10.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.777  -8.213   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.225  -5.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.636 -10.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.892  -9.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.557  -5.128   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.164 -10.616   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.557  -3.588   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.891  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1   16                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   11                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    5   13                                                       
CONECT   10    7   14                                                       
CONECT   11    6   15                                                       
CONECT   12    8   15                                                       
CONECT   13    9   19                                                       
CONECT   14    2   10   17                                                  
CONECT   15   11   12   17                                                  
CONECT   16    3   18   19                                                  
CONECT   17   14   15                                                       
CONECT   18   16                                                            
CONECT   19   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0029829
HETATM    1  C1  UNL     1       5.954   1.761   1.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.301   0.773   0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.184  -0.166   0.350  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.041  -1.098   1.180  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.296  -0.015  -0.691  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.216  -0.876  -0.870  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.255  -0.886   0.313  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.149  -1.839  -0.005  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.141  -1.429  -0.063  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.161  -2.372  -0.370  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.410  -2.083  -0.479  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.008  -0.801  -0.341  1.00  0.00           C  
HETATM   13  N1  UNL     1      -4.334  -0.841  -0.322  1.00  0.00           N  
HETATM   14  C11 UNL     1      -5.335   0.179  -0.198  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.686   0.850  -1.488  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.014   1.182   0.889  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.873   1.806   1.091  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.687   1.614   0.254  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.321   0.469  -0.369  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.621   1.261   2.513  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.880   2.356   1.805  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.154   2.470   1.230  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.508   1.351  -0.428  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.223   0.237   0.798  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.634  -0.644  -1.782  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.622  -1.913  -1.036  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.713  -1.234   1.238  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.890   0.137   0.462  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.324  -2.872  -0.200  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.257  -0.419   0.196  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.895  -3.459  -0.536  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.095  -2.955  -0.721  1.00  0.00           H  
HETATM   33  H14 UNL     1      -6.251  -0.351   0.170  1.00  0.00           H  
HETATM   34  H15 UNL     1      -6.682   1.325  -1.424  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.912   1.577  -1.822  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.757   0.068  -2.263  1.00  0.00           H  
HETATM   37  H18 UNL     1      -5.818   1.419   1.590  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.830   2.484   1.900  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.027   2.448   0.122  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.470   0.484  -1.021  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15   16   33
CONECT   15   34   35   36
CONECT   16   17   17   37
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   40
END

HMDB0029829
     RDKit          3D
Norchalciporyl propionate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.9543    1.7610    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    0.7732    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -0.1661    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0977    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.0151   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.8757   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.8858    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.8386   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.4293   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -2.3716   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -2.0825   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.8015   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -0.8412   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.1792   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.8496   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    1.1821    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    1.8058    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.6140    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    0.4694   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2615    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.3560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    2.4703    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    1.3505   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.2370    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.6441   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.9133   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.2336    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.1370    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -2.8721   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -0.4192    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -3.4591   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.9551   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.3513    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817    1.3255   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.5775   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    0.0683   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.4194    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.4837    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.4477    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4843   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Norchalciporyl propionic acid	Generator
(5Z)-6-(2-Methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoic acid	HMDB

Chemical Formula

C₁₆H₂₁NO₂

Average Molecular Weight

259.3434

Monoisotopic Molecular Weight

259.157228921

IUPAC Name

(3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoate

Traditional Name

(3E,5Z)-6-(7-methyl-7H-azepin-2-yl)hexa-3,5-dien-1-yl propanoate

CAS Registry Number

112448-75-6

SMILES

CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1

InChI Identifier

InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6-

InChI Key

AWLYBJONQDYQAK-QTJNYWJXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029829)

Cellular substructure

Membrane (HMDB: HMDB0029829)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029829)

Source

Endogenous

Endogenous (HMDB: HMDB0029829)

Plant

Plant (HMDB: HMDB0029829)

Exogenous

Food

Food (HMDB: HMDB0029829)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.49	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.67 m³·mol⁻¹	ChemAxon
Polarizability	29.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.324	31661259
DarkChem	[M-H]-	164.921	31661259
DeepCCS	[M+H]+	162.085	30932474
DeepCCS	[M-H]-	159.727	30932474
DeepCCS	[M-2H]-	192.613	30932474
DeepCCS	[M+Na]+	168.178	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	167.8	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	169.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norchalciporyl propionate	CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1	3126.3	Standard polar	33892256
Norchalciporyl propionate	CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1	2097.4	Standard non polar	33892256
Norchalciporyl propionate	CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1	2201.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norchalciporyl propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9500000000-aadc25dded72ff29c80d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norchalciporyl propionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 10V, Positive-QTOF	splash10-03di-4490000000-e277f3a09b43e12cb6fc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 20V, Positive-QTOF	splash10-0a4r-9820000000-ebfbf8baf2ff3d82b962	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 40V, Positive-QTOF	splash10-0a4i-9400000000-f176ccf7b44c724953bf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 10V, Negative-QTOF	splash10-0a4i-7190000000-bdbea976cd75b7bbed53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 20V, Negative-QTOF	splash10-0ab9-9130000000-f427e492589a33631699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 40V, Negative-QTOF	splash10-0ab9-9100000000-831fbc5d56835cc324be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 10V, Negative-QTOF	splash10-00di-9050000000-bdedbc74713f6b1a9061	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 20V, Negative-QTOF	splash10-00di-9410000000-7b22137b60f0f3692617	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 40V, Negative-QTOF	splash10-05fu-9800000000-3564fec1631cdb811dbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 10V, Positive-QTOF	splash10-03dr-0960000000-f0fe8e482128ed49935a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 20V, Positive-QTOF	splash10-0fe0-1920000000-4eb60b04e61dd7385d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norchalciporyl propionate 40V, Positive-QTOF	splash10-008i-1900000000-dda31cd4b54cdd0db3d5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001043

KNApSAcK ID

C00056861

Chemspider ID

35013087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Norchalciporyl propionate (HMDB0029829)

MOL for HMDB0029829 (Norchalciporyl propionate)

3D MOL for HMDB0029829 (Norchalciporyl propionate)

3D SDF for HMDB0029829 (Norchalciporyl propionate)

3D-SDF for HMDB0029829 (Norchalciporyl propionate)

PDB for HMDB0029829 (Norchalciporyl propionate)

3D PDB for HMDB0029829 (Norchalciporyl propionate)

SMILES for HMDB0029829 (Norchalciporyl propionate)

INCHI for HMDB0029829 (Norchalciporyl propionate)

Structure for HMDB0029829 (Norchalciporyl propionate)

3D Structure for HMDB0029829 (Norchalciporyl propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra