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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:39:16 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040118

Secondary Accession Numbers

HMDB40118

Metabolite Identification

Common Name

(all-E)-6'-Apo-y-caroten-6'-al

Description

(all-E)-6'-Apo-y-caroten-6'-al belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (all-E)-6'-Apo-y-caroten-6'-al.

Structure

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


  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
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    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
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  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
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  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
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 12 13  2  0  0  0  0
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 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
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 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

HMDB0040118
     RDKit          3D
(all-E)-6'-Apo-y-caroten-6'-al
 75 74  0  0  0  0  0  0  0  0999 V2000
  -12.2717   -1.9955   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  3
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 29 70  1  0
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 32 75  1  0
M  END


  Mrv0541 02241212022D          

 33 32  0  0  0  0            999 V2000
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   -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
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M  END
> <DATABASE_ID>
HMDB0040118

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0040118
     RDKit          3D
(all-E)-6'-Apo-y-caroten-6'-al
 75 74  0  0  0  0  0  0  0  0999 V2000
  -12.2717   -1.9955   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8245   -2.2366   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3675   -3.3165   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9123   -1.6160    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -0.5572    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9468    0.8121    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6049    1.2617    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4684    2.7155    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    0.6185    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    1.3118    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.7061    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.3471    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    2.7227   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.6935    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.1864    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.4272    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.8200    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.8172    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    1.1693   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.5980   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    0.8071   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    1.2223   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    0.4328   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -0.9181    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    0.8691   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    0.0602   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    0.3731   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190   -0.5382   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821   -1.8327    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1134   -0.2544   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1058   -1.0963   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -0.7804   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778   -1.6211   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5201   -1.1010   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8454   -2.8785   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6305   -1.8311    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0158   -4.2067   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3089   -3.5918   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4717   -2.9601   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -1.9374    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9067   -0.8180    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3921   -0.5981    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5166    1.5429    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5259    1.0071   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778    3.1501    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531    3.1987    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    2.8237   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -0.3878    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253    2.3059   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -0.2971    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    3.4559    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    2.8907   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    3.0016   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.3212    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    2.1302   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.4198    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.5257    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.3185    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -0.9714   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    2.3926   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    2.5496   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.1501    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    2.2176   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -1.6853   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.2507    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.0250    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8450   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -0.9292    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.3038   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806   -1.6769    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905   -2.2711   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430   -2.5706    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7499   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269   -2.0953    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    0.2116   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
M  END

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

COMPND    HMDB0040118
HETATM    1  C1  UNL     1     -12.272  -1.996  -0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.824  -2.237  -0.538  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.368  -3.316  -1.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.912  -1.616   0.167  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.293  -0.557   1.133  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.947   0.812   0.734  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.605   1.262   0.500  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.468   2.715   0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.465   0.618   0.628  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.185   1.312   0.314  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.023   0.706   0.461  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.752   1.347   0.150  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.707   2.723  -0.367  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.632   0.694   0.358  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.302   1.186   0.085  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.207   0.427   0.402  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.087   0.820   0.166  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.784  -0.817   0.591  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.240   1.169  -0.043  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.518   1.598  -0.293  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.618   0.807  -0.056  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.956   1.222  -0.311  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.971   0.433  -0.083  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.805  -0.918   0.449  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.359   0.869  -0.400  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.370   0.060  -0.186  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.762   0.373  -0.461  1.00  0.00           C  
HETATM   28  C28 UNL     1      11.719  -0.538  -0.221  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.282  -1.833   0.319  1.00  0.00           C  
HETATM   30  C30 UNL     1      13.113  -0.254  -0.470  1.00  0.00           C  
HETATM   31  C31 UNL     1      14.106  -1.096  -0.282  1.00  0.00           C  
HETATM   32  C32 UNL     1      15.502  -0.780  -0.543  1.00  0.00           C  
HETATM   33  O1  UNL     1      16.378  -1.621  -0.349  1.00  0.00           O  
HETATM   34  H1  UNL     1     -12.520  -1.101  -1.135  1.00  0.00           H  
HETATM   35  H2  UNL     1     -12.845  -2.879  -0.895  1.00  0.00           H  
HETATM   36  H3  UNL     1     -12.631  -1.831   0.512  1.00  0.00           H  
HETATM   37  H4  UNL     1     -11.016  -4.207  -1.396  1.00  0.00           H  
HETATM   38  H5  UNL     1      -9.309  -3.592  -1.300  1.00  0.00           H  
HETATM   39  H6  UNL     1     -10.472  -2.960  -2.532  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.867  -1.937   0.009  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.907  -0.818   2.171  1.00  0.00           H  
HETATM   42  H9  UNL     1     -11.392  -0.598   1.269  1.00  0.00           H  
HETATM   43  H10 UNL     1     -10.517   1.543   1.428  1.00  0.00           H  
HETATM   44  H11 UNL     1     -10.526   1.007  -0.241  1.00  0.00           H  
HETATM   45  H12 UNL     1      -9.478   3.150   0.042  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.853   3.199   0.866  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.913   2.824  -0.862  1.00  0.00           H  
HETATM   48  H15 UNL     1      -7.476  -0.388   0.949  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.225   2.306  -0.033  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.039  -0.297   0.826  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.838   3.456   0.484  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.596   2.891  -1.040  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.781   3.002  -0.866  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.745  -0.321   0.766  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.075   2.130  -0.359  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.549  -0.420   1.036  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.213  -0.526   1.506  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.843  -1.318   0.673  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.228  -0.971  -0.343  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.693   2.393  -0.500  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.827   2.550  -0.692  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.367  -0.150   0.334  1.00  0.00           H  
HETATM   63  H30 UNL     1       6.161   2.218  -0.704  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.267  -1.685  -0.258  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.835  -1.251   0.757  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.503  -1.025   1.356  1.00  0.00           H  
HETATM   67  H34 UNL     1       8.570   1.845  -0.806  1.00  0.00           H  
HETATM   68  H35 UNL     1       9.141  -0.929   0.228  1.00  0.00           H  
HETATM   69  H36 UNL     1      11.097   1.304  -0.851  1.00  0.00           H  
HETATM   70  H37 UNL     1      10.681  -1.677   1.257  1.00  0.00           H  
HETATM   71  H38 UNL     1      10.590  -2.271  -0.450  1.00  0.00           H  
HETATM   72  H39 UNL     1      12.043  -2.571   0.543  1.00  0.00           H  
HETATM   73  H40 UNL     1      13.349   0.750  -0.847  1.00  0.00           H  
HETATM   74  H41 UNL     1      13.827  -2.095   0.096  1.00  0.00           H  
HETATM   75  H42 UNL     1      15.725   0.212  -0.907  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9    9
CONECT    8   45   46   47
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   16   55
CONECT   16   17   56
CONECT   17   18   19   19
CONECT   18   57   58   59
CONECT   19   20   60
CONECT   20   21   21   61
CONECT   21   22   62
CONECT   22   23   23   63
CONECT   23   24   25
CONECT   24   64   65   66
CONECT   25   26   26   67
CONECT   26   27   68
CONECT   27   28   28   69
CONECT   28   29   30
CONECT   29   70   71   72
CONECT   30   31   31   73
CONECT   31   32   74
CONECT   32   33   33   75
END

HMDB0040118
     RDKit          3D
(all-E)-6'-Apo-y-caroten-6'-al
 75 74  0  0  0  0  0  0  0  0999 V2000
  -12.2717   -1.9955   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8245   -2.2366   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3675   -3.3165   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9123   -1.6160    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -0.5572    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9468    0.8121    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6049    1.2617    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4684    2.7155    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    0.6185    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    1.3118    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.7061    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.3471    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    2.7227   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.6935    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.1864    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.4272    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.8200    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.8172    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    1.1693   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.5980   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    0.8071   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    1.2223   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    0.4328   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -0.9181    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    0.8691   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    0.0602   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    0.3731   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190   -0.5382   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821   -1.8327    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1134   -0.2544   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1058   -1.0963   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -0.7804   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778   -1.6211   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5201   -1.1010   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8454   -2.8785   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6305   -1.8311    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0158   -4.2067   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3089   -3.5918   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4717   -2.9601   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -1.9374    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9067   -0.8180    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3921   -0.5981    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5166    1.5429    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5259    1.0071   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778    3.1501    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531    3.1987    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    2.8237   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -0.3878    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253    2.3059   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -0.2971    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    3.4559    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    2.8907   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    3.0016   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.3212    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    2.1302   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.4198    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.5257    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.3185    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -0.9714   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    2.3926   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    2.5496   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.1501    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    2.2176   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -1.6853   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.2507    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.0250    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8450   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -0.9292    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.3038   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806   -1.6769    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905   -2.2711   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430   -2.5706    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7499   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269   -2.0953    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    0.2116   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6'-apo-Psi,psi-carotenal	HMDB

Chemical Formula

C₃₂H₄₂O

Average Molecular Weight

442.6753

Monoisotopic Molecular Weight

442.323565966

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 Number

22255-36-3

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 Key

ZXEPHOYZDSLBJV-CQOAVJQGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040118)
Cell membrane (HMDB: HMDB0040118)

Cellular substructure

Extracellular (HMDB: HMDB0040118)
Membrane (HMDB: HMDB0040118)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040118)

Source

Endogenous

Endogenous (HMDB: HMDB0040118)

Plant

Plant (HMDB: HMDB0040118)

Animal

Animal (HMDB: HMDB0040118)

Exogenous

Food

Food (HMDB: HMDB0040118)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040118)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040118)

Cellular process

Cell signaling (HMDB: HMDB0040118)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040118)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040118)

Nutrient

Nutrient (HMDB: HMDB0040118)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040118)

Emulsifier (HMDB: HMDB0040118)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147 °C	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	0.00068 g/L	ALOGPS
logP	7.99	ALOGPS
logP	8.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.3	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	13	ChemAxon
Refractivity	160.12 m³·mol⁻¹	ChemAxon
Polarizability	58.24 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.515	31661259
DarkChem	[M-H]-	225.154	31661259
DeepCCS	[M+H]+	218.668	30932474
DeepCCS	[M-H]-	216.272	30932474
DeepCCS	[M-2H]-	249.155	30932474
DeepCCS	[M+Na]+	224.58	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(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	5032.0	Standard polar	33892256
(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	3693.2	Standard non polar	33892256
(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	3630.5	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 - (all-E)-6'-Apo-y-caroten-6'-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8127900000-e7c58aac36481030e74a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 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 - (all-E)-6'-Apo-y-caroten-6'-al 10V, Positive-QTOF	splash10-002f-0313900000-ac740da3199059e2f0ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 20V, Positive-QTOF	splash10-0fas-4889300000-93c8762da9f3325c878b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 40V, Positive-QTOF	splash10-0ldj-9357200000-ff67534a4b2181245923	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 10V, Negative-QTOF	splash10-0006-0000900000-9a5cb90d9f59ed429551	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 20V, Negative-QTOF	splash10-01ox-0000900000-24417ced4c5ad5e80d25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 40V, Negative-QTOF	splash10-0005-5339600000-86cece6b6fb7a9cfd3f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 10V, Negative-QTOF	splash10-0006-1103900000-7131c3e11d6d6e0d2644	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 20V, Negative-QTOF	splash10-0006-9417800000-1cc6442ef23ead75b065	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 40V, Negative-QTOF	splash10-0avi-0319100000-7a4195d27f8623be4416	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 10V, Positive-QTOF	splash10-0006-0039300000-265e8317cd95bc1b5b7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 20V, Positive-QTOF	splash10-00lu-4039100000-5b8e87a5a6208a9d8a06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-6'-Apo-y-caroten-6'-al 40V, Positive-QTOF	splash10-0kdl-9766100000-7f7bd392f90fafdfb89a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019807

KNApSAcK ID

C00023105

Chemspider ID

16736350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055192

PDB ID

Not Available

ChEBI ID

176126

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (all-E)-6'-Apo-y-caroten-6'-al (HMDB0040118)

MOL for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

3D MOL for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

3D SDF for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

3D-SDF for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

PDB for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

3D PDB for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

SMILES for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

INCHI for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

Structure for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

3D Structure for HMDB0040118 ((all-E)-6'-Apo-y-caroten-6'-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra