MiMeDB: Showing metabocard for beta-heptaprene (MMDBc0055771)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:54 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055771

Metabolite Identification

Common Name

beta-heptaprene

Description

beta-heptaprene belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on beta-heptaprene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

 40 39  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    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
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   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
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   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
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.0000    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
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 17  2  0  0  0  0
 30  4  2  0  0  0  0
 30 10  1  0  0  0  0
 30 18  1  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  2  0  0  0  0
 32  6  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  2  0  0  0  0
 34  8  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35  9  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 28  1  0  0  0  0
M  END


  Mrv1652306172222042D          

 40 39  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    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
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   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
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   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
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.0000    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
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 17  2  0  0  0  0
 30  4  2  0  0  0  0
 30 10  1  0  0  0  0
 30 18  1  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  2  0  0  0  0
 32  6  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  2  0  0  0  0
 34  8  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35  9  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055771

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+

> <INCHI_KEY>
YNWDINKHLIWBQT-YDTSVZKTSA-N

> <FORMULA>
C35H56

> <MOLECULAR_WEIGHT>
476.833

> <EXACT_MASS>
476.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.2679017928303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene

> <JCHEM_LOGP>
11.835671511666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
167.39200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.342   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.001   2.310   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      25.340   2.310   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      20.005   2.310   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10    1   30                                                       
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17   11   29                                                       
CONECT   18   12   30                                                       
CONECT   19   11   31                                                       
CONECT   20   12   32   36                                                  
CONECT   21   13   31   37                                                  
CONECT   22   14   32                                                       
CONECT   23   13   33                                                       
CONECT   24   14   34   38                                                  
CONECT   25   15   33   39                                                  
CONECT   26   16   34                                                       
CONECT   27   15   35                                                       
CONECT   28   16   35   40                                                  
CONECT   29    2    3   17                                                  
CONECT   30    4   10   18                                                  
CONECT   31    5   19   21                                                  
CONECT   32    6   20   22                                                  
CONECT   33    7   23   25                                                  
CONECT   34    8   24   26                                                  
CONECT   35    9   27   28                                                  
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   28                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

Synonyms

Value	Source
b-Heptaprene	Generator
Β-heptaprene	Generator

Molecular Formula

C₃₅H₅₆

Average Mass

476.833

Monoisotopic Mass

476.438201803

IUPAC Name

(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene

Traditional Name

(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+

InChI Key

YNWDINKHLIWBQT-YDTSVZKTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	167.39 m³·mol⁻¹	ChemAxon
Polarizability	65.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016744	all-trans-heptaprenyl diphosphate	beta-heptaprene	Trifunctional sesterterpene/triterpene/sesquarterpene synthase	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808403

KEGG Compound ID

Not Available

BioCyc ID

CPD-20443

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102502420

PDB ID

Not Available

ChEBI ID

138228

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-heptaprene (MMDBc0055771)

MOL for #<Metabolite:0x00007fe2a89c5828>

3D MOL for #<Metabolite:0x00007fe2a89c5828>

3D SDF for #<Metabolite:0x00007fe2a89c5828>

3D-SDF for #<Metabolite:0x00007fe2a89c5828>

PDB for #<Metabolite:0x00007fe2a89c5828>

3D PDB for #<Metabolite:0x00007fe2a89c5828>

SMILES for #<Metabolite:0x00007fe2a89c5828>

INCHI for #<Metabolite:0x00007fe2a89c5828>

Structure for #<Metabolite:0x00007fe2a89c5828>

3D Structure for #<Metabolite:0x00007fe2a89c5828>