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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:02:31 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035099

Secondary Accession Numbers

HMDB35099

Metabolite Identification

Common Name

gamma-Crocetin

Description

gamma-Crocetin, also known as γ-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 gamma-Crocetin.

Structure

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


  Mrv0541 05061308142D          

 26 25  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
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    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
    5.7750   -2.8579    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
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25  5  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0035099
     RDKit          3D
gamma-Crocetin
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5937   -0.9672    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.4354    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -2.3449    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012   -2.7199    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -2.9016    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -3.8907   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -2.6598   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.7405    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.4978    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.5502    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    0.1047    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.2527    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.6574    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.8658    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.7867    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    1.9875    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.9493    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3249   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.5503   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.8629   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    1.0636   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465    2.0135   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.3608   -3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.5521   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.5131   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2089   -5.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -1.0133    4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -1.6013    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.0894    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -4.6115    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -3.3830   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -4.4663   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.1489   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.2377    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.9827   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.6725    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5536    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.8880    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.7736   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.2129    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.3037   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    2.3276    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    3.7060    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.4506    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    3.4790    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.6346   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.2432    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.1838   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    1.9608   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    3.0662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413    1.7633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -0.7042   -6.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -2.2138   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -1.3345   -5.1718 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv0541 05061308142D          

 26 25  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
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    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
    5.7750   -2.8579    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
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25  5  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035099

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11-,18-12+,19-15+,20-16-

> <INCHI_KEY>
OXNHRKGZZFWUQZ-KYBHHSLLSA-N

> <FORMULA>
C22H28O4

> <MOLECULAR_WEIGHT>
356.4553

> <EXACT_MASS>
356.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.589235276130246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.158658009333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.549657400058861

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
113.335

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035099
     RDKit          3D
gamma-Crocetin
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5937   -0.9672    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.4354    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -2.3449    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012   -2.7199    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -2.9016    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -3.8907   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -2.6598   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.7405    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.4978    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.5502    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    0.1047    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.2527    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.6574    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.8658    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.7867    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    1.9875    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.9493    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3249   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.5503   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.8629   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    1.0636   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465    2.0135   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.3608   -3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.5521   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.5131   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2089   -5.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -1.0133    4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -1.6013    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.0894    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -4.6115    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -3.3830   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -4.4663   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.1489   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.2377    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.9827   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.6725    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5536    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.8880    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.7736   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.2129    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.3037   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    2.3276    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    3.7060    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.4506    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    3.4790    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.6346   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.2432    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.1838   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    1.9608   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    3.0662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413    1.7633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -0.7042   -6.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -2.2138   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -1.3345   -5.1718 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  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      11.550  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.780  -5.335   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   18                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15    9   19                                                       
CONECT   16   10   20                                                       
CONECT   17    1   11   13                                                  
CONECT   18    2   12   14                                                  
CONECT   19    3   15   21                                                  
CONECT   20    4   16   22                                                  
CONECT   21   19   23   25                                                  
CONECT   22   20   24   26                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25    5   21                                                       
CONECT   26    6   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0035099
HETATM    1  C1  UNL     1       7.594  -0.967   3.400  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.813  -1.435   2.322  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.286  -2.345   1.400  1.00  0.00           C  
HETATM    4  O2  UNL     1       8.501  -2.720   1.620  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.609  -2.902   0.266  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.386  -3.891  -0.582  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.396  -2.660  -0.130  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.546  -1.740   0.582  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.296  -1.498   0.166  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.499  -0.550   0.946  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.084   0.105   2.132  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.264  -0.253   0.617  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.370   0.657   1.293  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.882   0.866   0.836  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.774   1.787   1.527  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.993   1.988   1.079  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.878   2.949   1.828  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.515   1.325  -0.098  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.758   1.550  -0.527  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.267   0.863  -1.730  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.486   1.064  -2.176  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.346   2.013  -1.425  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.929   0.361  -3.360  1.00  0.00           C  
HETATM   24  O3  UNL     1      -8.088   0.552  -3.783  1.00  0.00           O  
HETATM   25  O4  UNL     1      -6.104  -0.513  -4.031  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.525  -1.209  -5.193  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.012  -1.013   4.352  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.500  -1.601   3.458  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.891   0.089   3.167  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.809  -4.612   0.171  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.197  -3.383  -1.115  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.730  -4.466  -1.247  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.004  -3.149  -1.007  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.902  -1.238   1.461  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.900  -1.983  -0.706  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.297  -0.673   2.926  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.090   0.554   1.846  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.439   0.888   2.517  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.895  -0.774  -0.283  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.616   1.213   2.173  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.126   0.304  -0.047  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.471   2.328   2.416  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.195   3.706   1.063  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.715   2.451   2.312  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.274   3.479   2.590  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.944   0.635  -0.675  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.350   2.243   0.039  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.613   0.184  -2.243  1.00  0.00           H  
HETATM   49  H23 UNL     1      -8.410   1.961  -1.760  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.041   3.066  -1.540  1.00  0.00           H  
HETATM   51  H25 UNL     1      -7.341   1.763  -0.349  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.239  -0.704  -6.128  1.00  0.00           H  
HETATM   53  H27 UNL     1      -6.019  -2.214  -5.198  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.641  -1.335  -5.172  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7    7
CONECT    6   30   31   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   12   12
CONECT   11   36   37   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   23
CONECT   22   49   50   51
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   52   53   54
END

HMDB0035099
     RDKit          3D
gamma-Crocetin
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5937   -0.9672    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.4354    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -2.3449    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012   -2.7199    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -2.9016    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -3.8907   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -2.6598   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.7405    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.4978    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.5502    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    0.1047    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.2527    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.6574    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.8658    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.7867    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    1.9875    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.9493    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3249   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.5503   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.8629   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    1.0636   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465    2.0135   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.3608   -3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.5521   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.5131   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2089   -5.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -1.0133    4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -1.6013    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.0894    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -4.6115    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -3.3830   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -4.4663   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.1489   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.2377    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.9827   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.6725    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5536    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.8880    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.7736   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.2129    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.3037   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    2.3276    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    3.7060    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.4506    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    3.4790    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.6346   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.2432    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.1838   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    1.9608   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    3.0662   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413    1.7633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -0.7042   -6.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -2.2138   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -1.3345   -5.1718 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Crocetin	Generator
Γ-crocetin	Generator
8,8'-diapo-Psi,psi-carotenedioic acid dimethyl ester	HMDB
Crocetine dimethyl ester	HMDB
1,16-Dimethyl (2Z,6E,8E,10Z,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	Generator

Chemical Formula

C₂₂H₂₈O₄

Average Molecular Weight

356.4553

Monoisotopic Molecular Weight

356.198759384

IUPAC Name

1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

CAS Registry Number

5892-54-6

SMILES

COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC

InChI Identifier

InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11-,18-12+,19-15+,20-16-

InChI Key

OXNHRKGZZFWUQZ-KYBHHSLLSA-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 acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035099)
Cell membrane (HMDB: HMDB0035099)

Cellular substructure

Extracellular (HMDB: HMDB0035099)
Membrane (HMDB: HMDB0035099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035099)

Source

Endogenous

Endogenous (HMDB: HMDB0035099)

Plant

Plant (HMDB: HMDB0035099)

Animal

Animal (HMDB: HMDB0035099)

Exogenous

Food

Food (HMDB: HMDB0035099)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035099)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035099)

Cellular process

Cell signaling (HMDB: HMDB0035099)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035099)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035099)

Nutrient

Nutrient (HMDB: HMDB0035099)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035099)

Emulsifier (HMDB: HMDB0035099)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0062 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.16	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.34 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	197.675	31661259
DarkChem	[M-H]-	195.207	31661259
DeepCCS	[M+H]+	203.049	30932474
DeepCCS	[M-H]-	200.691	30932474
DeepCCS	[M-2H]-	234.389	30932474
DeepCCS	[M+Na]+	209.617	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Crocetin	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC	4040.1	Standard polar	33892256
gamma-Crocetin	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC	2879.9	Standard non polar	33892256
gamma-Crocetin	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC	2944.4	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 - gamma-Crocetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1295000000-3f422a25edadae7b9460	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-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 - gamma-Crocetin 10V, Positive-QTOF	splash10-0a4i-0239000000-b7edc65da42755a24ddc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 20V, Positive-QTOF	splash10-014j-0492000000-defd2ff225ed09ade1ec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 40V, Positive-QTOF	splash10-015j-3890000000-cf93e78952a070ef9829	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 10V, Negative-QTOF	splash10-0a4i-0009000000-c6e9e2739c2e8c1fcad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 20V, Negative-QTOF	splash10-0a4i-1019000000-036cddd7d993a9f0f6d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 40V, Negative-QTOF	splash10-0a4i-9156000000-e0efc2099844a75c4009	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 10V, Negative-QTOF	splash10-0a4i-0019000000-fcf770acb25b23e534fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 20V, Negative-QTOF	splash10-00xr-0096000000-b8d6f3480443a63b6004	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 40V, Negative-QTOF	splash10-000i-0290000000-c2603e91caa120f8ab72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 10V, Positive-QTOF	splash10-056s-0189000000-0d89627ad3d8d0c24fba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 20V, Positive-QTOF	splash10-0002-2294000000-0daf9b88a0b13c0040b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Crocetin 40V, Positive-QTOF	splash10-000y-5960000000-dde1c9bfadd613d82673	2021-09-25	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

FDB013728

KNApSAcK ID

C00023154

Chemspider ID

30777074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751665

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847641

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 gamma-Crocetin (HMDB0035099)

MOL for HMDB0035099 (gamma-Crocetin)

3D MOL for HMDB0035099 (gamma-Crocetin)

3D SDF for HMDB0035099 (gamma-Crocetin)

3D-SDF for HMDB0035099 (gamma-Crocetin)

PDB for HMDB0035099 (gamma-Crocetin)

3D PDB for HMDB0035099 (gamma-Crocetin)

SMILES for HMDB0035099 (gamma-Crocetin)

INCHI for HMDB0035099 (gamma-Crocetin)

Structure for HMDB0035099 (gamma-Crocetin)

3D Structure for HMDB0035099 (gamma-Crocetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra