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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-01-22 22:13:14 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005796

Secondary Accession Numbers

HMDB05796

Metabolite Identification

Common Name

Picrocrocin

Description

Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia ).

Structure

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

HMDB0005796
     RDKit          3D
Picrocrocin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.4756    2.3348    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0931    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.3643    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    0.8208   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    0.1565   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.8529   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.9815    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.3110   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.5769   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.2806    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717   -0.3416    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.3025   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -0.4716   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.1588   -1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3002   -0.1668   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.2648   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.3761    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    0.4601    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.4375    1.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8064   -1.6676    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.6370    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.7416    2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    0.6394    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.7987    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    2.1339    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    3.0348    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.7264    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -2.3740    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.8492    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -1.6642    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.5003   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8880   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -2.0504   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.5782   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.1196   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.2437   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.2664   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.2509   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -1.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    0.3856   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1621   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.4248   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.4286    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.2108    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.3405    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.6145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.0996    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.2308    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    1.4678    1.8910 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23  2  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 12 37  1  6
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv0541 02231220292D          

 23 24  0  0  1  0            999 V2000
   13.6194  -12.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944  -12.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944  -10.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6194  -10.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -11.4601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8569  -11.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694  -10.7456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8569  -10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0944  -10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069  -10.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0944   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694   -9.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3319  -10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444   -9.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   -8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8569   -8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5569  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444  -10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944   -9.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799  -10.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819  -12.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 12  1  6  0  0  0
 13 17  1  1  0  0  0
 18  9  1  6  0  0  0
 19  3  1  0  0  0  0
 20 19  2  0  0  0  0
 21  4  1  0  0  0  0
 22  4  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005796

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1

> <INCHI_KEY>
WMHJCSAICLADIN-VKSCUUAMSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37398326571235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.7451987329999985

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200089793681446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210560685405131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665543

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.18489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005796
     RDKit          3D
Picrocrocin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.4756    2.3348    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0931    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.3643    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    0.8208   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    0.1565   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.8529   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.9815    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.3110   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.5769   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.2806    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717   -0.3416    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.3025   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -0.4716   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.1588   -1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3002   -0.1668   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.2648   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.3761    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    0.4601    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.4375    1.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8064   -1.6676    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.6370    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.7416    2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    0.6394    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.7987    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    2.1339    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    3.0348    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.7264    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -2.3740    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.8492    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -1.6642    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.5003   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8880   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -2.0504   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.5782   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.1196   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.2437   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.2664   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.2509   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -1.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    0.3856   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1621   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.4248   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.4286    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.2108    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.3405    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.6145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.0996    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.2308    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    1.4678    1.8910 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23  2  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 12 37  1  6
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      25.423 -22.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.883 -22.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.113 -21.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.883 -20.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.423 -20.058   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.193 -21.392   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.733 -21.392   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      28.503 -20.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.733 -18.725   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.043 -20.058   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.813 -18.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.043 -17.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.503 -17.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.353 -18.725   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.123 -17.391   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.813 -16.057   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.733 -16.057   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      26.193 -18.725   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.573 -21.392   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.803 -20.058   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.883 -18.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.549 -19.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.113 -24.059   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   21   22                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   13   18                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    9   17                                                  
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18    9                                                            
CONECT   19    3   20                                                       
CONECT   20   19                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0005796
HETATM    1  C1  UNL     1      -3.476   2.335   1.476  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.859   1.093   0.945  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.561   0.364   0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.887   0.821  -0.289  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.570   0.157  -1.095  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.920  -0.853  -0.419  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.014  -1.982   0.585  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.644  -1.311  -1.667  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.498  -0.577  -0.835  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.729   0.281   0.126  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.472  -0.342   0.366  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.588   0.303  -0.071  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.352  -0.472  -0.956  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.614   0.159  -1.021  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.300  -0.167  -2.334  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.547   0.265  -3.419  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.405  -0.376   0.152  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.473   0.460   0.384  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.455  -0.437   1.335  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.806  -1.668   1.414  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.430   0.637   1.159  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.590   0.742   2.275  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.510   0.639   1.336  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.727   2.799   2.157  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.438   2.134   1.980  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.582   3.035   0.608  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.287   1.726   0.122  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.983  -2.374   0.806  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.591  -2.849   0.201  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.530  -1.664   1.522  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.784  -0.500  -2.414  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.535  -1.888  -1.425  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.939  -2.050  -2.154  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.022  -1.578  -1.004  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.547  -0.120  -1.864  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.488   1.244  -0.413  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.411   1.266  -0.578  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.528   1.251  -0.917  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.464  -1.254  -2.426  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.261   0.386  -2.329  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.182   1.162  -3.244  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.707  -1.425  -0.056  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.745   0.429   1.323  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.026  -0.211   2.271  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.233  -2.341   0.826  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.940   1.614   1.055  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.154  -0.100   2.509  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.529  -0.231   2.021  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.034   1.468   1.891  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4    6
CONECT    4    5    5   27
CONECT    6    7    8    9
CONECT    7   28   29   30
CONECT    8   31   32   33
CONECT    9   10   34   35
CONECT   10   11   23   36
CONECT   11   12
CONECT   12   13   21   37
CONECT   13   14
CONECT   14   15   17   38
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   47
CONECT   23   48   49
END

HMDB0005796
     RDKit          3D
Picrocrocin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.4756    2.3348    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0931    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.3643    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    0.8208   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    0.1565   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.8529   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.9815    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.3110   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.5769   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.2806    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717   -0.3416    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.3025   -0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -0.4716   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.1588   -1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3002   -0.1668   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.2648   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.3761    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    0.4601    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.4375    1.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8064   -1.6676    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.6370    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.7416    2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    0.6394    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.7987    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    2.1339    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    3.0348    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.7264    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -2.3740    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.8492    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -1.6642    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.5003   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.8880   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -2.0504   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.5782   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.1196   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.2437   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.2664   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.2509   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -1.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    0.3856   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1621   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.4248   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.4286    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.2108    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.3405    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.6145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.0996    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.2308    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    1.4678    1.8910 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23  2  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 12 37  1  6
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇

Average Molecular Weight

330.3734

Monoisotopic Molecular Weight

330.167853186

IUPAC Name

(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

Traditional Name

(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

CAS Registry Number

138-55-6

SMILES

CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O

InChI Identifier

InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1

InChI Key

WMHJCSAICLADIN-VKSCUUAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	520.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7707 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.240 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.04 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.75	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.18 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	2	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]+	174.877	31661259
DarkChem	[M-H]-	173.981	31661259
DeepCCS	[M+H]+	181.644	30932474
DeepCCS	[M-H]-	179.248	30932474
DeepCCS	[M-2H]-	212.618	30932474
DeepCCS	[M+Na]+	187.557	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picrocrocin	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O	3126.3	Standard polar	33892256
Picrocrocin	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O	2493.6	Standard non polar	33892256
Picrocrocin	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O	2673.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Picrocrocin,1TMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O)[C@H](O)C2O)C1	2510.2	Semi standard non polar	33892256
Picrocrocin,1TMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C)[C@H](O)C2O)C1	2509.6	Semi standard non polar	33892256
Picrocrocin,1TMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O[Si](C)(C)C)C2O)C1	2507.1	Semi standard non polar	33892256
Picrocrocin,1TMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O[Si](C)(C)C)C1	2507.8	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)C1	2526.2	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)C1	2522.2	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)C1	2512.6	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C1	2516.6	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #5	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C1	2524.0	Semi standard non polar	33892256
Picrocrocin,2TMS,isomer #6	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2522.5	Semi standard non polar	33892256
Picrocrocin,3TMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C1	2534.5	Semi standard non polar	33892256
Picrocrocin,3TMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C1	2554.5	Semi standard non polar	33892256
Picrocrocin,3TMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2534.4	Semi standard non polar	33892256
Picrocrocin,3TMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2523.3	Semi standard non polar	33892256
Picrocrocin,4TMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2523.7	Semi standard non polar	33892256
Picrocrocin,1TBDMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)C1	2734.5	Semi standard non polar	33892256
Picrocrocin,1TBDMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C1	2735.5	Semi standard non polar	33892256
Picrocrocin,1TBDMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C1	2716.5	Semi standard non polar	33892256
Picrocrocin,1TBDMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C1	2731.9	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C1	2960.1	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C1	2954.2	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C1	2953.5	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C1	2942.3	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #5	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C1	2949.3	Semi standard non polar	33892256
Picrocrocin,2TBDMS,isomer #6	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	2947.5	Semi standard non polar	33892256
Picrocrocin,3TBDMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C1	3179.4	Semi standard non polar	33892256
Picrocrocin,3TBDMS,isomer #2	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C1	3200.3	Semi standard non polar	33892256
Picrocrocin,3TBDMS,isomer #3	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3180.6	Semi standard non polar	33892256
Picrocrocin,3TBDMS,isomer #4	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3155.6	Semi standard non polar	33892256
Picrocrocin,4TBDMS,isomer #1	CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3384.7	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 - Picrocrocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9564000000-feb7ff7c9e096478cbe1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picrocrocin GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1411139000-a95aeaecbd26e5644edd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picrocrocin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picrocrocin 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 - Picrocrocin 10V, Positive-QTOF	splash10-0i0r-0905000000-f0a0b61d127bacdf2fc1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 20V, Positive-QTOF	splash10-0gb9-2900000000-7410d761ac69f1d6439d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 40V, Positive-QTOF	splash10-0f79-4900000000-6830762da017afef27e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 10V, Negative-QTOF	splash10-00or-0908000000-3a830b624238dc300935	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 20V, Negative-QTOF	splash10-014r-0901000000-f4613cfabc2e266b4595	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 40V, Negative-QTOF	splash10-00kr-2900000000-ef5cad7e4ba87ea3ef46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 10V, Positive-QTOF	splash10-001i-0609000000-465a7951d4af16d702dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 20V, Positive-QTOF	splash10-00di-1900000000-cc710987d5b04f0cb717	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 40V, Positive-QTOF	splash10-006t-2900000000-a3a6d3c48042c561b1cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 10V, Negative-QTOF	splash10-0fb9-0009000000-e7e4c4d2578fbfebc7d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 20V, Negative-QTOF	splash10-000i-1900000000-56c4886312e40f4f0111	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picrocrocin 40V, Negative-QTOF	splash10-052r-5910000000-16f6449dab1151e83cbc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014885

KNApSAcK ID

C00043821

Chemspider ID

17216348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Picrocrocin

METLIN ID

Not Available

PubChem Compound

22833654

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1524641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Picrocrocin (HMDB0005796)

MOL for HMDB0005796 (Picrocrocin)

3D MOL for HMDB0005796 (Picrocrocin)

3D SDF for HMDB0005796 (Picrocrocin)

3D-SDF for HMDB0005796 (Picrocrocin)

PDB for HMDB0005796 (Picrocrocin)

3D PDB for HMDB0005796 (Picrocrocin)

SMILES for HMDB0005796 (Picrocrocin)

INCHI for HMDB0005796 (Picrocrocin)

Structure for HMDB0005796 (Picrocrocin)

3D Structure for HMDB0005796 (Picrocrocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra