MiMeDB: Showing metabocard for 4'-apo-beta-carotenal (MMDBc0055546)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:35 UTC

Update Date

2025-10-07 16:09:11 UTC

Metabolite ID

MMDBc0055546

Metabolite Identification

Common Name

4'-apo-beta-carotenal

Description

4'-apo-beta-carotenal is a carotenoid, a class of pigments found in plants and some microorganisms. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

 51 51  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    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
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    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
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   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
    7.1447    3.3000    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
    4.2868    3.3000    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
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 14  1  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 21  2  0  0  0  0
 31 24  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  6  1  0  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  1  0  0  0  0
 36 27  2  0  0  0  0
 37  9  1  0  0  0  0
 38 10  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 13  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 24  1  0  0  0  0
 51 25  1  0  0  0  0
M  END


  Mrv1652306172221582D          

 51 51  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    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
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    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
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   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
    7.1447    3.3000    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
    4.2868    3.3000    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
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 14  1  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31  4  1  0  0  0  0
 31 21  2  0  0  0  0
 31 24  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  6  1  0  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  1  0  0  0  0
 36 27  2  0  0  0  0
 37  9  1  0  0  0  0
 38 10  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 13  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 24  1  0  0  0  0
 51 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055546

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+

> <INCHI_KEY>
FTQSFEZUHZHOAT-BRZOAGJPSA-N

> <FORMULA>
C35H46O

> <MOLECULAR_WEIGHT>
482.752

> <EXACT_MASS>
482.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.27490978170491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

> <JCHEM_LOGP>
8.901318531333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168848289874962

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
171.69810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
β-apo-4'-carotenal

> <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      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.341   6.160   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.337   6.160   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       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      25.340   2.310   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      16.004   6.160   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      21.339   6.160   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      26.674   6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.448   5.287   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   35                                                            
CONECT    8   35                                                            
CONECT    9   10   15   37                                                  
CONECT   10    9   16   38                                                  
CONECT   11   17   19   39                                                  
CONECT   12   18   21   40                                                  
CONECT   13   20   22   41                                                  
CONECT   14   23   26                                                       
CONECT   15    9   28   42                                                  
CONECT   16   10   29   43                                                  
CONECT   17   11   28   44                                                  
CONECT   18   12   29   45                                                  
CONECT   19   11   30   46                                                  
CONECT   20   13   30   47                                                  
CONECT   21   12   31   48                                                  
CONECT   22   13   32   49                                                  
CONECT   23   14   33                                                       
CONECT   24   25   31   50                                                  
CONECT   25   24   34   51                                                  
CONECT   26   14   35                                                       
CONECT   27   32   36                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   18                                                  
CONECT   30    3   19   20                                                  
CONECT   31    4   21   24                                                  
CONECT   32    5   22   27                                                  
CONECT   33    6   23   34                                                  
CONECT   34   25   33   35                                                  
CONECT   35    7    8   26   34                                             
CONECT   36   27                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

Synonyms

Value	Source
4'-Apo-beta,psi-caroten-4'-al	ChEBI
beta-Apo-4'-carotenal	ChEBI
4'-Apo-b,psi-caroten-4'-al	Generator
4'-Apo-β,psi-caroten-4'-al	Generator
b-Apo-4'-carotenal	Generator
Β-apo-4'-carotenal	Generator
4'-Apo-b-carotenal	Generator
4'-Apo-β-carotenal	Generator
4'-Apo-beta-caroten-4'-al	MeSH

Molecular Formula

C₃₅H₄₆O

Average Mass

482.752

Monoisotopic Mass

482.354866101

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

Traditional Name

β-apo-4'-carotenal

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C=O

InChI Identifier

InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+

InChI Key

FTQSFEZUHZHOAT-BRZOAGJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

enal (CHEBI:53157 )
apo carotenoid C35 terpenoid (CHEBI:53157 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.9	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.7 m³·mol⁻¹	ChemAxon
Polarizability	63.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	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

21378036

KEGG Compound ID

C19892

BioCyc ID

CPD-12935

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44224033

PDB ID

Not Available

ChEBI ID

53157

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 4'-apo-beta-carotenal (MMDBc0055546)

MOL for #<Metabolite:0x00007fadd08f1dc8>

3D MOL for #<Metabolite:0x00007fadd08f1dc8>

3D SDF for #<Metabolite:0x00007fadd08f1dc8>

3D-SDF for #<Metabolite:0x00007fadd08f1dc8>

PDB for #<Metabolite:0x00007fadd08f1dc8>

3D PDB for #<Metabolite:0x00007fadd08f1dc8>

SMILES for #<Metabolite:0x00007fadd08f1dc8>

INCHI for #<Metabolite:0x00007fadd08f1dc8>

Structure for #<Metabolite:0x00007fadd08f1dc8>

3D Structure for #<Metabolite:0x00007fadd08f1dc8>