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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:02:28 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035098

Secondary Accession Numbers

HMDB35098

Metabolite Identification

Common Name

(all-E)-Crocetin

Description

(all-E)-Crocetin, also known as trans-crocetin, 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. Based on a literature review a small amount of articles have been published on (all-E)-Crocetin.

Structure

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

HMDB0035098
     RDKit          3D
(all-E)-Crocetin
 48 47  0  0  0  0  0  0  0  0999 V2000
   -3.8810   -1.7190   -3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.9671   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.5971   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.9859   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.6295    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.9615    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.5214    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.9217    2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.7383    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -1.2333    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.3471    4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6753    5.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3611    5.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.9580    5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -2.8803    5.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -2.1631    6.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.4083   -2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.0768   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    2.4742   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    3.2579   -4.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.7937   -5.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    4.6612   -4.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    5.4269   -5.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    5.1355   -4.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -2.0766   -2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -2.6469   -3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -1.1362   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6524   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.0241   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.6434    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.1066    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -3.3998    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5347    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.9757    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.2945    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -2.2177    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    0.6669    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5266    6.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.3274    5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -0.0512    5.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -1.3754    7.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.9565   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.6388   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    2.9389   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.7309   -6.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.8271   -5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    3.5810   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.7938   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061308472D          

 24 23  0  0  0  0            999 V2000
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    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
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    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
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    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
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    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
    4.9500   -2.8579    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
    5.7750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 13  2  0  0  0  0
 18  4  1  0  0  0  0
 18 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10+,17-13+,18-14-

> <INCHI_KEY>
PANKHBYNKQNAHN-AWVVJTJESA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.368924290826754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.400203230666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2472394696845175

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.645179478356555

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
103.79679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035098
     RDKit          3D
(all-E)-Crocetin
 48 47  0  0  0  0  0  0  0  0999 V2000
   -3.8810   -1.7190   -3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.9671   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.5971   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.9859   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.6295    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.9615    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.5214    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.9217    2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.7383    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -1.2333    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.3471    4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6753    5.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3611    5.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.9580    5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -2.8803    5.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -2.1631    6.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.4083   -2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.0768   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    2.4742   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    3.2579   -4.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.7937   -5.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    4.6612   -4.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    5.4269   -5.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    5.1355   -4.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -2.0766   -2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -2.6469   -3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -1.1362   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6524   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.0241   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.6434    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.1066    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -3.3998    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5347    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.9757    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.2945    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -2.2177    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    0.6669    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5266    6.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.3274    5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -0.0512    5.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -1.3754    7.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.9565   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.6388   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    2.9389   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.7309   -6.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.8271   -5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    3.5810   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.7938   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.240  -5.335   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  O   UNK     0      10.780  -5.335   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15    1    9   11                                                  
CONECT   16    2   10   12                                                  
CONECT   17    3   13   19                                                  
CONECT   18    4   14   20                                                  
CONECT   19   17   21   22                                                  
CONECT   20   18   23   24                                                  
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0035098
HETATM    1  C1  UNL     1      -3.881  -1.719  -3.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.797  -0.967  -2.423  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.145  -1.597  -1.469  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.106  -0.986  -0.703  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.453  -1.629   0.274  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.588  -0.962   1.016  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.283  -1.521   1.993  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.991  -2.922   2.366  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.301  -0.738   2.667  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.019  -1.233   3.657  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.015  -0.347   4.254  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.801  -0.675   5.239  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.793   0.361   5.756  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.789  -1.958   5.867  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.034  -2.880   5.532  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.692  -2.163   6.925  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.487   0.408  -2.714  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.127   1.077  -3.672  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.741   2.474  -3.893  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.287   3.258  -4.799  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.350   2.794  -5.687  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.821   4.661  -4.934  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.325   5.427  -5.790  1.00  0.00           O  
HETATM   24  O4  UNL     1      -1.825   5.135  -4.113  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.621  -2.077  -2.416  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.444  -2.647  -3.627  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.418  -1.136  -3.889  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.413  -2.652  -1.243  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.780   0.024  -0.862  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.788  -2.643   0.422  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.825   0.107   0.773  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.944  -3.400   2.709  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.534  -3.535   1.573  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.290  -2.976   3.252  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.464   0.294   2.335  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.831  -2.218   3.954  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.135   0.667   3.870  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.691   0.527   6.825  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.648   1.327   5.239  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.789  -0.051   5.518  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.783  -1.375   7.590  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.707   0.956  -2.154  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.890   0.639  -4.270  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.953   2.939  -3.294  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.930   2.731  -6.738  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.771   1.827  -5.473  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.162   3.581  -5.813  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.019   5.794  -3.351  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   17
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   14
CONECT   13   38   39   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   22
CONECT   21   45   46   47
CONECT   22   23   23   24
CONECT   24   48
END

HMDB0035098
     RDKit          3D
(all-E)-Crocetin
 48 47  0  0  0  0  0  0  0  0999 V2000
   -3.8810   -1.7190   -3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.9671   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.5971   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.9859   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.6295    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.9615    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.5214    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.9217    2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.7383    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -1.2333    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.3471    4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6753    5.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3611    5.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.9580    5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -2.8803    5.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -2.1631    6.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.4083   -2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.0768   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    2.4742   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    3.2579   -4.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.7937   -5.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    4.6612   -4.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    5.4269   -5.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    5.1355   -4.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -2.0766   -2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -2.6469   -3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -1.1362   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6524   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.0241   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.6434    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.1066    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -3.3998    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5347    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.9757    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.2945    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -2.2177    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    0.6669    3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5266    6.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    1.3274    5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -0.0512    5.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -1.3754    7.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.9565   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.6388   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    2.9389   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    2.7309   -6.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.8271   -5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    3.5810   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.7938   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	HMDB
trans-Crocetin	HMDB
(2Z,6E,8E,10Z,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate	HMDB

Chemical Formula

C₂₀H₂₄O₄

Average Molecular Weight

328.4022

Monoisotopic Molecular Weight

328.167459256

IUPAC Name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

Traditional Name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

CAS Registry Number

27876-94-4

SMILES

C\C(\C=C\C=C(/C)C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(O)=O

InChI Identifier

InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10+,17-13+,18-14-

InChI Key

PANKHBYNKQNAHN-AWVVJTJESA-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
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250540)

Food

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Cabbage

White cabbage (FooDB: FOOD00887)
Cabbage (FooDB: FOOD00851)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0250540)
Antioxidant (HMDB: HMDB0250540)

Pharmaceutical industry

Antineoplastic agent

Antitumor promoter (HMDB: HMDB0250540)

Neuroprotective agent (HMDB: HMDB0250540)

Biological role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 - 287 °C	Not Available
Boiling Point	585.05 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.312 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	4.54	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.8 m³·mol⁻¹	ChemAxon
Polarizability	38.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	185.677	31661259
DarkChem	[M-H]-	187.933	31661259
DeepCCS	[M+H]+	187.086	30932474
DeepCCS	[M-H]-	184.728	30932474
DeepCCS	[M-2H]-	218.79	30932474
DeepCCS	[M+Na]+	194.069	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	177.5	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	179.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.49 minutes	32390414
Predicted by Siyang on May 30, 2022	21.8802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3388.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	551.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	357.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	742.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	541.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1908.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	750.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1438.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	665.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	539.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	496.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(all-E)-Crocetin	C\C(\C=C\C=C(/C)C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(O)=O	4985.5	Standard polar	33892256
(all-E)-Crocetin	C\C(\C=C\C=C(/C)C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(O)=O	2801.2	Standard non polar	33892256
(all-E)-Crocetin	C\C(\C=C\C=C(/C)C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(O)=O	3125.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(all-E)-Crocetin,1TMS,isomer #1	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[Si](C)(C)C	3064.1	Semi standard non polar	33892256
(all-E)-Crocetin,1TMS,isomer #2	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O[Si](C)(C)C)/C=C/C=C(\C)C(=O)O	3064.1	Semi standard non polar	33892256
(all-E)-Crocetin,2TMS,isomer #1	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O[Si](C)(C)C)/C=C/C=C(\C)C(=O)O[Si](C)(C)C	3018.5	Semi standard non polar	33892256
(all-E)-Crocetin,1TBDMS,isomer #1	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C	3312.2	Semi standard non polar	33892256
(all-E)-Crocetin,1TBDMS,isomer #2	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)/C=C/C=C(\C)C(=O)O	3312.2	Semi standard non polar	33892256
(all-E)-Crocetin,2TBDMS,isomer #1	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)/C=C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C	3487.6	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)-Crocetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-1395000000-ed0dfbcfb253be174431	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-Crocetin GC-MS (2 TMS) - 70eV, Positive	splash10-0ac0-8149600000-12ce58f859e764fd93ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-Crocetin 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)-Crocetin 10V, Positive-QTOF	splash10-004i-1269000000-a5f4c71b1f097c515bf6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 20V, Positive-QTOF	splash10-06wi-1491000000-dfa6d1f238a089f61845	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 40V, Positive-QTOF	splash10-000i-4960000000-8dce595ac552080d2114	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 10V, Negative-QTOF	splash10-004i-0019000000-7d304f4a25f2ebd692a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 20V, Negative-QTOF	splash10-0059-1096000000-5ddd6e45dc256767c800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 40V, Negative-QTOF	splash10-00ku-5090000000-37c8b704ca3c17464f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 10V, Positive-QTOF	splash10-0059-0293000000-72044695d7010a6d3a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 20V, Positive-QTOF	splash10-001i-0490000000-4ebe854168d41f1094c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 40V, Positive-QTOF	splash10-003u-0920000000-b3cdd64a8564da1e566f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 10V, Negative-QTOF	splash10-003r-0094000000-d9b7e69e6696b8ef3775	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 20V, Negative-QTOF	splash10-001r-0090000000-4e04c7b872c1d8dcdf89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-Crocetin 40V, Negative-QTOF	splash10-000i-0190000000-a3078c4f5906f733c71e	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

FDB014699

KNApSAcK ID

C00003768

Chemspider ID

30777073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124350893

PDB ID

Not Available

ChEBI ID

3918

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1365531

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)-Crocetin (HMDB0035098)

MOL for HMDB0035098 ((all-E)-Crocetin)

3D MOL for HMDB0035098 ((all-E)-Crocetin)

3D SDF for HMDB0035098 ((all-E)-Crocetin)

3D-SDF for HMDB0035098 ((all-E)-Crocetin)

PDB for HMDB0035098 ((all-E)-Crocetin)

3D PDB for HMDB0035098 ((all-E)-Crocetin)

SMILES for HMDB0035098 ((all-E)-Crocetin)

INCHI for HMDB0035098 ((all-E)-Crocetin)

Structure for HMDB0035098 ((all-E)-Crocetin)

3D Structure for HMDB0035098 ((all-E)-Crocetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra