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Showing NP-Card for (all-E)-6'-Apo-y-caroten-6'-al (NP0049568)

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Record Information
Version2.0
Created at2022-03-17 21:14:34 UTC
Updated at2022-03-17 21:14:34 UTC
NP-MRD IDNP0049568
Secondary Accession NumbersNone
Natural Product Identification
Common Name(all-E)-6'-Apo-y-caroten-6'-al
Description(All-E)-6'-Apo-y-caroten-6'-al, also known as 6'-apo-psi,psi-carotenal, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (all-E)-6'-Apo-y-caroten-6'-al is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (all-E)-6'-Apo-y-caroten-6'-al has been detected, but not quantified in, garden tomato and garden tomato (var.). This could make (all-e)-6'-apo-y-caroten-6'-al a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)


  Mrv0541 02241212022D          

 33 32  0  0  0  0            999 V2000
   -9.2936   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
Download

3D MOL for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)

Download
3D SDF for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)

  Mrv0541 02241212022D          

 33 32  0  0  0  0            999 V2000
   -9.2936   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049568

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+

> <INCHI_KEY>
ZXEPHOYZDSLBJV-CQOAVJQGSA-N

> <FORMULA>
C32H42O

> <MOLECULAR_WEIGHT>
442.6753

> <EXACT_MASS>
442.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.24148926782233

> <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)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
8.382427728333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303414755245317

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
160.11950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)
Download
PDB for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -17.348  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.014   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.679  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.345   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.010  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.676   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.341  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.007   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.672  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.338   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.003  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.669   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.669   0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.003  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.338   0.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.672  -0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.007   0.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.341  -0.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.676   0.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.010  -0.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.345   0.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.679  -0.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.014   0.384   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.348  -0.384   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.014   1.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.676   1.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.338   1.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.927   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.672  -1.927   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.010  -1.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
CONECT   31   14                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Download
3D PDB for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)
Download
SMILES for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=O
Download
INCHI for NP0049568 ((all-E)-6'-Apo-y-caroten-6'-al)
InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+
Download
View in JSmol
Synonyms
ValueSource
6'-Apo-psi,psi-carotenalHMDB
Chemical FormulaC32H42O
Average Mass442.6753 Da
Monoisotopic Mass442.32357 Da
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal
Traditional Name(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal
CAS Registry Number22255-36-3
SMILES
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=O
InChI Identifier
InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+
InChI KeyZXEPHOYZDSLBJV-CQOAVJQGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum lycopersicum var. lycopersicumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Fatty aldehyde
    • 

  • Fatty acyl
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.99ALOGPS
logP8.38ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity160.12 m³·mol⁻¹ChemAxon
Polarizability58.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040118  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019807  
KNApSAcK IDC00023105  
Chemspider ID16736350  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20055192  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References