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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:43:15 UTC

Update Date

2021-09-24 08:43:15 UTC

HMDB ID

HMDB0304298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

crocetin dialdehyde

Description

Crocetin dialdehyde is a member of the class of compounds known as acyclic diterpenoids. Acyclic diterpenoids are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Crocetin dialdehyde is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Crocetin dialdehyde can be found in a number of food items such as purple laver, sweet bay, rowanberry, and yellow wax bean, which makes crocetin dialdehyde a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304298
     RDKit          3D
crocetin dialdehyde
 46 45  0  0  0  0  0  0  0  0999 V2000
   -8.1942   -0.5161    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    0.5802    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673    1.5693    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133    1.5110    1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    0.6071    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.3734    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.5135   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.2107    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    1.4209    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.2128   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.3508    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.2169   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4313    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.0131   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.2091   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    0.8012    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.7010    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -0.2757   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -0.3467   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -1.4927   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    0.5780   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    1.5579    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -0.4574   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8495   -1.5127    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2828   -0.4184    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603    2.3577    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4093    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.1495   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.4176   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.2347    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    1.9209    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.1584    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.1237   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.2178    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.1095   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    1.3400    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.0423   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.6856   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.0535   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.7000    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    1.5120    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.0485   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357   -1.9203   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -1.1741   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -2.2748   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    0.4166   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END


  Mrv1533004241520532D          

 22 21  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16  2  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3

> <INCHI_KEY>
YHCIKUXPWFLCFN-UHFFFAOYSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08185373130101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.082970726

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8678175916950566

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
101.946

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304298
     RDKit          3D
crocetin dialdehyde
 46 45  0  0  0  0  0  0  0  0999 V2000
   -8.1942   -0.5161    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    0.5802    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673    1.5693    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133    1.5110    1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    0.6071    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.3734    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.5135   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.2107    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    1.4209    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.2128   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.3508    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.2169   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4313    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.0131   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.2091   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    0.8012    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.7010    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -0.2757   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -0.3467   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -1.4927   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    0.5780   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    1.5579    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -0.4574   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8495   -1.5127    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2828   -0.4184    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603    2.3577    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4093    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.1495   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.4176   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.2347    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    1.9209    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.1584    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.1237   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.2178    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.1095   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    1.3400    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.0423   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.6856   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.0535   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.7000    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    1.5120    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.0485   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357   -1.9203   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -1.1741   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -2.2748   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    0.4166   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.710   9.336   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0304298
HETATM    1  C1  UNL     1      -8.194  -0.516   0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.515   0.580   0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.267   1.569   1.517  1.00  0.00           C  
HETATM    4  O1  UNL     1      -9.513   1.511   1.545  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.169   0.607   0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.419  -0.373   0.012  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.172  -0.514  -0.156  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.994   0.211   0.278  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.126   1.421   1.108  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.794  -0.213  -0.078  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.528   0.351   0.242  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.631  -0.217  -0.213  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.849   0.431   0.167  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.061  -0.013  -0.202  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.164  -1.209  -1.028  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.157   0.801   0.301  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.431   0.701   0.157  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.175  -0.276  -0.568  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.481  -0.347  -0.690  1.00  0.00           C  
HETATM   20  C19 UNL     1       8.019  -1.493  -1.522  1.00  0.00           C  
HETATM   21  C20 UNL     1       8.413   0.578  -0.094  1.00  0.00           C  
HETATM   22  O2  UNL     1       8.156   1.558   0.606  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.937  -0.457  -1.013  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.850  -1.513   0.441  1.00  0.00           H  
HETATM   25  H3  UNL     1      -9.283  -0.418   0.245  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.760   2.358   2.035  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.699   1.409   1.266  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.071  -1.150  -0.489  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.870  -1.418  -0.798  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.588   1.235   2.077  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.115   1.921   1.262  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.717   2.158   0.495  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.776  -1.124  -0.706  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.417   1.218   0.836  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.518  -1.110  -0.827  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.794   1.340   0.795  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.597  -1.042  -2.045  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.153  -1.686  -1.153  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.749  -2.053  -0.565  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.839   1.700   0.945  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.009   1.512   0.689  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.631  -1.049  -1.087  1.00  0.00           H  
HETATM   43  H21 UNL     1       7.236  -1.920  -2.165  1.00  0.00           H  
HETATM   44  H22 UNL     1       8.876  -1.174  -2.132  1.00  0.00           H  
HETATM   45  H23 UNL     1       8.333  -2.275  -0.809  1.00  0.00           H  
HETATM   46  H24 UNL     1       9.501   0.417  -0.267  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    5    5
CONECT    3    4    4   26
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   10   10
CONECT    9   30   31   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37   38   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43   44   45
CONECT   21   22   22   46
END

HMDB0304298
     RDKit          3D
crocetin dialdehyde
 46 45  0  0  0  0  0  0  0  0999 V2000
   -8.1942   -0.5161    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    0.5802    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673    1.5693    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133    1.5110    1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    0.6071    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.3734    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.5135   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.2107    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    1.4209    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.2128   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.3508    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.2169   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4313    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.0131   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.2091   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    0.8012    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.7010    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -0.2757   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -0.3467   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -1.4927   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    0.5780   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    1.5579    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -0.4574   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8495   -1.5127    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2828   -0.4184    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603    2.3577    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4093    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.1495   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.4176   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.2347    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    1.9209    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.1584    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.1237   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.2178    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.1095   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    1.3400    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.0423   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.6856   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.0535   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.7000    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    1.5120    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.0485   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357   -1.9203   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -1.1741   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -2.2748   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    0.4166   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₂

Average Molecular Weight

296.41

Monoisotopic Molecular Weight

296.177630013

IUPAC Name

2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial

Traditional Name

2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial

CAS Registry Number

Not Available

SMILES

CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O

InChI Identifier

InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3

InChI Key

YHCIKUXPWFLCFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
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

an apocarotenoid (CPD-8660 )
an aldehyde (CPD-8660 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.13	ALOGPS
logP	4.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	36.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	178.915	32859911
AllCCS	[M+H-H2O]+	175.644	32859911
AllCCS	[M+Na]+	182.824	32859911
AllCCS	[M+NH4]+	181.951	32859911
AllCCS	[M-H]-	171.402	32859911
AllCCS	[M+Na-2H]-	171.979	32859911
AllCCS	[M+HCOO]-	172.763	32859911
DeepCCS	[M+H]+	168.484	30932474
DeepCCS	[M-H]-	166.126	30932474
DeepCCS	[M-2H]-	199.072	30932474
DeepCCS	[M+Na]+	174.577	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 10V, Positive-QTOF	splash10-0002-1190000000-d9d3421c6fe4c1d8a0ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 20V, Positive-QTOF	splash10-02ds-4590000000-c1bde4ba814ea4848b11	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 40V, Positive-QTOF	splash10-0gb9-9560000000-89a11f199579a5adde06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 10V, Negative-QTOF	splash10-0002-0090000000-49896fbab98d140cf9ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 20V, Negative-QTOF	splash10-00kb-0090000000-5f24fdade884a115380d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 40V, Negative-QTOF	splash10-000i-3190000000-c084c5f4618ce3d1ae76	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 10V, Positive-QTOF	splash10-00mk-0490000000-e12fb788970ba2e005b7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 20V, Positive-QTOF	splash10-016u-1590000000-0f777c834d7b3bdd4821	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 40V, Positive-QTOF	splash10-0059-3940000000-794c18392ff99e50ddb2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 10V, Negative-QTOF	splash10-014i-0090000000-e9fec0e335a8f6b60d74	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 20V, Negative-QTOF	splash10-014i-0190000000-e0ad52200c02d7c8f9ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - crocetin dialdehyde 40V, Negative-QTOF	splash10-000i-0390000000-1df4adac86af314faedd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030746

KNApSAcK ID

Not Available

Chemspider ID

57558090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201897

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for crocetin dialdehyde (HMDB0304298)

MOL for HMDB0304298 (crocetin dialdehyde)

3D MOL for HMDB0304298 (crocetin dialdehyde)

3D SDF for HMDB0304298 (crocetin dialdehyde)

3D-SDF for HMDB0304298 (crocetin dialdehyde)

PDB for HMDB0304298 (crocetin dialdehyde)

3D PDB for HMDB0304298 (crocetin dialdehyde)

SMILES for HMDB0304298 (crocetin dialdehyde)

INCHI for HMDB0304298 (crocetin dialdehyde)

Structure for HMDB0304298 (crocetin dialdehyde)

3D Structure for HMDB0304298 (crocetin dialdehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra