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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:12 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039120

Secondary Accession Numbers

HMDB39120

Metabolite Identification

Common Name

alpha-Crocetin glucosyl ester

Description

alpha-Crocetin glucosyl ester belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on alpha-Crocetin glucosyl ester.

Structure

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

  Mrv0541 05061310522D          

 35 35  0  0  0  0            999 V2000
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   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 26  1  0  0  0  0
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 35 26  1  0  0  0  0
M  END

HMDB0039120
     RDKit          3D
alpha-Crocetin glucosyl ester
 69 69  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061310522D          

 35 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039120

> <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)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+

> <INCHI_KEY>
ZVGODNZUEWDIPM-VOQICLRJSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.5428

> <EXACT_MASS>
490.220282686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.16988347469732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.365468470666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.195723025639854

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209449768885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
136.228

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039120
     RDKit          3D
alpha-Crocetin glucosyl ester
 69 69  0  0  0  0  0  0  0  0999 V2000
   -0.3808    4.5370   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    3.1939   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.1462   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    1.9011   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    1.8800   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    0.6171   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    0.5161   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    1.7252   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -0.7932   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -0.9934   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475   -2.3578   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0978   -2.7402   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4459   -4.2182   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1691   -1.7900   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492   -2.2940   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0186   -0.4289   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.9945   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.0841   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.8620    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.8975    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.2193    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3419    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.4697    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -0.2234    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -1.3473    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -1.3840   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -1.7986   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -3.3011    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058   -3.5751    0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -1.0970    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.2412    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.3783    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.8802    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -1.1727    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -0.4406    2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    4.5967   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    5.3516   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    4.6088    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    4.0759   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.9410   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    2.8341   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -0.3333   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    2.0050    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    2.5632   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    1.5413   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -1.6723   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -0.1045   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240   -3.1802   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -4.7307   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3026   -4.3344   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6624   -4.5180   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5083    0.1004   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    0.9896   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    3.0538   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1163    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    2.6192   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    2.0479    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    2.9157    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -2.2420    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   -1.5634   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -3.8713   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529   -3.6861    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   -2.9942   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773   -1.8381    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046    0.7059    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -0.2529    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    1.5924    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -2.1382    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4586    3.8265 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    5   16                                                       
CONECT   10    6   17                                                       
CONECT   11    7   16                                                       
CONECT   12    8   17                                                       
CONECT   13    7   18                                                       
CONECT   14    8   19                                                       
CONECT   15   20   27                                                       
CONECT   16    1    9   11                                                  
CONECT   17    2   10   12                                                  
CONECT   18    3   13   24                                                  
CONECT   19    4   14   25                                                  
CONECT   20   15   21   34                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   26   30                                                  
CONECT   24   18   31   32                                                  
CONECT   25   19   33   35                                                  
CONECT   26   23   34   35                                                  
CONECT   27   15                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   20   26                                                       
CONECT   35   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0039120
HETATM    1  C1  UNL     1      -0.381   4.537  -0.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.056   3.194  -0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.349   3.146  -0.581  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.084   1.901  -0.560  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.423   1.880  -0.691  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.146   0.617  -0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.449   0.516  -0.790  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.280   1.725  -0.962  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.079  -0.793  -0.763  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.389  -0.993  -0.870  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.847  -2.358  -0.824  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.098  -2.740  -0.913  1.00  0.00           C  
HETATM   13  C13 UNL     1     -10.446  -4.218  -0.851  1.00  0.00           C  
HETATM   14  C14 UNL     1     -11.169  -1.790  -1.067  1.00  0.00           C  
HETATM   15  O1  UNL     1     -12.349  -2.294  -1.143  1.00  0.00           O  
HETATM   16  O2  UNL     1     -11.019  -0.429  -1.136  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.273   1.995  -0.264  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.065   2.084  -0.136  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.851   0.862   0.057  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.167   0.898   0.187  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.843   2.219   0.131  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.944  -0.342   0.387  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.412  -1.470   0.444  1.00  0.00           O  
HETATM   24  O4  UNL     1       5.306  -0.223   0.514  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.192  -1.347   0.713  1.00  0.00           C  
HETATM   26  O5  UNL     1       7.060  -1.384  -0.330  1.00  0.00           O  
HETATM   27  C22 UNL     1       8.322  -1.799  -0.045  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.460  -3.301   0.172  1.00  0.00           C  
HETATM   29  O6  UNL     1       9.806  -3.575   0.458  1.00  0.00           O  
HETATM   30  C24 UNL     1       9.013  -1.097   1.093  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.982  -0.241   0.555  1.00  0.00           O  
HETATM   32  C25 UNL     1       8.050  -0.378   1.977  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.751   0.880   1.416  1.00  0.00           O  
HETATM   34  C26 UNL     1       6.775  -1.173   2.076  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.932  -0.441   2.924  1.00  0.00           O  
HETATM   36  H1  UNL     1       0.330   4.597  -1.332  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.120   5.352  -0.450  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.209   4.609   0.455  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.906   4.076  -0.709  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.614   0.941  -0.441  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.882   2.834  -0.803  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.598  -0.333  -0.547  1.00  0.00           H  
HETATM   43  H8  UNL     1      -7.676   2.005   0.033  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.697   2.563  -1.443  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.153   1.541  -1.644  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.431  -1.672  -0.647  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.964  -0.105  -0.973  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.124  -3.180  -0.708  1.00  0.00           H  
HETATM   49  H14 UNL     1      -9.570  -4.731  -0.415  1.00  0.00           H  
HETATM   50  H15 UNL     1     -11.303  -4.334  -0.168  1.00  0.00           H  
HETATM   51  H16 UNL     1     -10.662  -4.518  -1.880  1.00  0.00           H  
HETATM   52  H17 UNL     1     -11.508   0.100  -1.824  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.653   0.990  -0.209  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.537   3.054  -0.179  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.383  -0.116   0.098  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.795   2.619  -0.883  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.939   2.048   0.340  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.518   2.916   0.930  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.503  -2.242   0.737  1.00  0.00           H  
HETATM   60  H25 UNL     1       8.930  -1.563  -0.991  1.00  0.00           H  
HETATM   61  H26 UNL     1       8.163  -3.871  -0.728  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.853  -3.686   1.000  1.00  0.00           H  
HETATM   63  H28 UNL     1      10.385  -2.994  -0.101  1.00  0.00           H  
HETATM   64  H29 UNL     1       9.577  -1.838   1.733  1.00  0.00           H  
HETATM   65  H30 UNL     1       9.805   0.706   0.711  1.00  0.00           H  
HETATM   66  H31 UNL     1       8.482  -0.253   2.993  1.00  0.00           H  
HETATM   67  H32 UNL     1       7.975   1.592   2.086  1.00  0.00           H  
HETATM   68  H33 UNL     1       7.000  -2.138   2.565  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.381  -0.459   3.826  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   17
CONECT    3    4   39
CONECT    4    5    5   40
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8    9
CONECT    8   43   44   45
CONECT    9   10   10   46
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   14
CONECT   13   49   50   51
CONECT   14   15   15   16
CONECT   16   52
CONECT   17   18   18   53
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   20   21   22
CONECT   21   56   57   58
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   34   59
CONECT   26   27
CONECT   27   28   30   60
CONECT   28   29   61   62
CONECT   29   63
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   68
CONECT   35   69
END

HMDB0039120
     RDKit          3D
alpha-Crocetin glucosyl ester
 69 69  0  0  0  0  0  0  0  0999 V2000
   -0.3808    4.5370   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    3.1939   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.1462   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    1.9011   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    1.8800   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    0.6171   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    0.5161   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    1.7252   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -0.7932   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -0.9934   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475   -2.3578   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0978   -2.7402   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4459   -4.2182   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1691   -1.7900   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492   -2.2940   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0186   -0.4289   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.9945   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.0841   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.8620    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.8975    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.2193    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.3419    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.4697    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -0.2234    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -1.3473    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -1.3840   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -1.7986   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -3.3011    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058   -3.5751    0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -1.0970    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.2412    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.3783    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.8802    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -1.1727    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -0.4406    2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    4.5967   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    5.3516   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    4.6088    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    4.0759   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.9410   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    2.8341   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -0.3333   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    2.0050    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    2.5632   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    1.5413   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -1.6723   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -0.1045   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240   -3.1802   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5696   -4.7307   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3026   -4.3344   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6624   -4.5180   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5083    0.1004   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    0.9896   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    3.0538   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1163    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    2.6192   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    2.0479    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    2.9157    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -2.2420    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   -1.5634   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -3.8713   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529   -3.6861    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   -2.9942   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773   -1.8381    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046    0.7059    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -0.2529    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    1.5924    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -2.1382    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4586    3.8265 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Crocetin glucosyl ester	Generator
Α-crocetin glucosyl ester	Generator
8,8'-diapo-Psi,psi-carotenedioic acid mono-beta-D-glucopyranosyl ester	HMDB
Crocetin glucosyl ester	HMDB
(2Z,6E,8E,10Z,12E,14E)-2,6,11,15-Tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoate	Generator

Chemical Formula

C₂₆H₃₄O₉

Average Molecular Weight

490.5428

Monoisotopic Molecular Weight

490.220282686

IUPAC Name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid

Traditional Name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid

CAS Registry Number

58050-17-2

SMILES

C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+

InChI Key

ZVGODNZUEWDIPM-VOQICLRJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Saccharolipid
Long-chain fatty acid
Hexose monosaccharide
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Sugar acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039120)

Source

Endogenous

Endogenous (HMDB: HMDB0039120)

Plant

Plant (HMDB: HMDB0039120)

Animal

Animal (HMDB: HMDB0039120)

Exogenous

Food

Food (HMDB: HMDB0039120)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039120)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039120)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039120)

Lipid metabolism pathway (HMDB: HMDB0039120)

Cellular process

Cell signaling (HMDB: HMDB0039120)

Biochemical process

Lipid transport (HMDB: HMDB0039120)

Role

Biological role

Energy source (HMDB: HMDB0039120)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039120)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61.8 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	7.17	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.37	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.23 m³·mol⁻¹	ChemAxon
Polarizability	54.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.076	31661259
DarkChem	[M-H]-	219.962	31661259
DeepCCS	[M+H]+	221.119	30932474
DeepCCS	[M-H]-	218.723	30932474
DeepCCS	[M-2H]-	251.607	30932474
DeepCCS	[M+Na]+	227.031	30932474
AllCCS	[M+H]+	225.6	32859911
AllCCS	[M+H-H2O]+	223.6	32859911
AllCCS	[M+NH4]+	227.4	32859911
AllCCS	[M+Na]+	227.9	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Crocetin glucosyl ester	C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	6365.2	Standard polar	33892256
alpha-Crocetin glucosyl ester	C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	3936.6	Standard non polar	33892256
alpha-Crocetin glucosyl ester	C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	4248.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Crocetin glucosyl ester,1TMS,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)OC1OC(CO)C(O)C(O)C1O	4113.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TMS,isomer #2	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4224.9	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TMS,isomer #3	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4212.4	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TMS,isomer #4	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4213.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TMS,isomer #5	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4217.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,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)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4102.7	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #10	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4187.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,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)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4088.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #3	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)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4082.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #4	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)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4086.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #5	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4191.4	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #6	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4193.6	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #7	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4197.9	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #8	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4171.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TMS,isomer #9	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4179.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,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)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4042.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #10	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4172.2	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,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)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4059.9	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #3	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)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4049.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #4	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)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4021.0	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #5	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)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4034.6	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #6	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)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4034.2	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #7	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4151.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #8	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4157.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TMS,isomer #9	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4160.4	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,4TMS,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)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3996.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,4TMS,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)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4003.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,4TMS,isomer #3	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)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3994.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,4TMS,isomer #4	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)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3995.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,4TMS,isomer #5	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4124.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,5TMS,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)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3965.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TBDMS,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)OC1OC(CO)C(O)C(O)C1O	4345.6	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TBDMS,isomer #2	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4441.4	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TBDMS,isomer #3	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4451.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TBDMS,isomer #4	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4448.9	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,1TBDMS,isomer #5	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4456.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4549.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #10	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4639.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,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)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4545.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #3	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)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4539.2	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #4	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)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4544.6	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #5	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4629.4	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #6	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4641.9	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #7	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4633.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #8	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4623.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,2TBDMS,isomer #9	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4625.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4735.7	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #10	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4862.7	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4756.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #3	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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4735.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #4	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)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4731.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #5	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)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4733.5	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #6	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)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4742.1	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #7	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4850.8	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #8	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4857.3	Semi standard non polar	33892256
alpha-Crocetin glucosyl ester,3TBDMS,isomer #9	CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4859.8	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 - alpha-Crocetin glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-8631900000-31310282ac4a595dceae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Crocetin glucosyl ester GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-3953028000-e977962399366c1d5a7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Crocetin glucosyl ester 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 - alpha-Crocetin glucosyl ester 10V, Positive-QTOF	splash10-03fr-1469500000-e9ff9b210c22d9bcf472	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 20V, Positive-QTOF	splash10-03e9-1393100000-6f071a6c811992866ba2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 40V, Positive-QTOF	splash10-001r-3590000000-a69613f28f112ec6726c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 10V, Negative-QTOF	splash10-0570-1219600000-a47b9f28bb088562eb9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 20V, Negative-QTOF	splash10-00c0-5579400000-c0db609677f1dde225df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 40V, Negative-QTOF	splash10-05c6-9134000000-71e33c7566b7f3d385a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 10V, Negative-QTOF	splash10-01pa-0642900000-ce1b76d15536039b781f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 20V, Negative-QTOF	splash10-00ov-0112900000-c42c2ba852f7005b066b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 40V, Negative-QTOF	splash10-02vr-1093200000-aaf344774a0b6aebe618	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 10V, Positive-QTOF	splash10-0007-0686900000-33e611b1beb0545d17aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 20V, Positive-QTOF	splash10-00lu-1191000000-2564a7db47f869ab7bef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Crocetin glucosyl ester 40V, Positive-QTOF	splash10-001j-1920000000-f52b0ccbc2c14a6e5c91	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

FDB018630

KNApSAcK ID

C00023155

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752552

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

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.. .
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Showing metabocard for alpha-Crocetin glucosyl ester (HMDB0039120)

MOL for HMDB0039120 (alpha-Crocetin glucosyl ester)

3D MOL for HMDB0039120 (alpha-Crocetin glucosyl ester)

3D SDF for HMDB0039120 (alpha-Crocetin glucosyl ester)

3D-SDF for HMDB0039120 (alpha-Crocetin glucosyl ester)

PDB for HMDB0039120 (alpha-Crocetin glucosyl ester)

3D PDB for HMDB0039120 (alpha-Crocetin glucosyl ester)

SMILES for HMDB0039120 (alpha-Crocetin glucosyl ester)

INCHI for HMDB0039120 (alpha-Crocetin glucosyl ester)

Structure for HMDB0039120 (alpha-Crocetin glucosyl ester)

3D Structure for HMDB0039120 (alpha-Crocetin glucosyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra