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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:20 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039122

Secondary Accession Numbers

HMDB39122

Metabolite Identification

Common Name

Crocin 4

Description

Crocin 4 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 significant number of articles have been published on Crocin 4.

Structure

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


  Mrv0541 05061310522D          

 36 36  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
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 17 10  2  0  0  0  0
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 18 13  1  0  0  0  0
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 33 26  2  0  0  0  0
 34  5  1  0  0  0  0
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 35 21  1  0  0  0  0
 35 27  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END

HMDB0039122
     RDKit          3D
Crocin 4
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.7666    2.4910   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    2.0228   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310522D          

 36 36  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039122

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+

> <INCHI_KEY>
ATQIQIBBBWQWOT-QNFREAFUSA-N

> <FORMULA>
C27H36O9

> <MOLECULAR_WEIGHT>
504.5693

> <EXACT_MASS>
504.23593275

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.202251173113396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.744695860000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438899493232

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195723003642504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
140.99710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039122
     RDKit          3D
Crocin 4
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.7666    2.4910   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    2.0228   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    2.8309   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    3.8540   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.4853   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    3.3420   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    1.4317    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    0.2830    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.4638    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.6944    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -2.5396    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -2.1147    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -3.2563    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -3.3650    3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -4.2268    3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -3.8702    3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -4.7125    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -3.0381    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.3247    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.5641    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.7638    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.6121    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.0403   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.1126   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.7759   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    1.5105   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    0.7994   -3.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.4479   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -0.4814   -3.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    0.2638   -4.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    1.6604   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    1.6891   -0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    2.9363   -2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    3.9895   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.9017   -2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    3.4759   -3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297    2.9282   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    1.6446   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5545    3.2827   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    2.8712   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    4.3659   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    3.3242   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    1.6338    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -0.1120    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.0131    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774   -2.2921    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -3.6273    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -2.3864    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.4294    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -3.9854    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.3912    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -5.1072    4.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -5.3339    5.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -4.0740    4.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -5.4401    3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -3.0203    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.3742    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.6058    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.4027    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -1.4248    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.4037    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.4661   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.1599   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -1.3289   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855   -0.8400   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817    0.0740   -4.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    1.6528   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    2.5738   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    3.1685   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.5562   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    3.5698   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    4.4645   -3.9207 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
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  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     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.669  -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     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   34                                                            
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   12   14                                                       
CONECT    9   13   15                                                       
CONECT   10    6   17                                                       
CONECT   11    7   18                                                       
CONECT   12    8   17                                                       
CONECT   13    9   18                                                       
CONECT   14    8   19                                                       
CONECT   15    9   20                                                       
CONECT   16   21   28                                                       
CONECT   17    1   10   12                                                  
CONECT   18    2   11   13                                                  
CONECT   19    3   14   25                                                  
CONECT   20    4   15   26                                                  
CONECT   21   16   22   35                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   27   31                                                  
CONECT   25   19   32   34                                                  
CONECT   26   20   33   36                                                  
CONECT   27   24   35   36                                                  
CONECT   28   16                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34    5   25                                                       
CONECT   35   21   27                                                       
CONECT   36   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0039122
HETATM    1  C1  UNL     1       8.767   2.491  -1.423  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.530   2.023  -0.823  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.392   2.831  -0.972  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.469   3.854  -1.573  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.049   2.485  -0.420  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.899   3.342  -0.761  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.192   1.432   0.200  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.543   0.283   0.828  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.682  -0.464   1.396  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.717  -1.694   2.135  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.783  -2.540   2.614  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.469  -2.115   2.461  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.054  -3.256   3.198  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.724  -3.365   3.299  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.804  -4.227   3.884  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.528  -3.870   3.578  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.563  -4.712   4.202  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.665  -3.038   2.459  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.570  -2.325   1.848  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.508  -1.564   0.711  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.445  -0.764   0.216  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.716  -0.612   0.938  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.227  -0.040  -1.042  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.163  -0.113  -1.727  1.00  0.00           O  
HETATM   25  O4  UNL     1      -3.206   0.776  -1.559  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.189   1.510  -2.720  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.130   0.799  -3.571  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.165   0.448  -2.673  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.118  -0.481  -3.430  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.610   0.264  -4.496  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.862   1.660  -2.155  1.00  0.00           C  
HETATM   32  O7  UNL     1      -6.088   1.689  -0.788  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.222   2.936  -2.645  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.629   3.990  -1.842  1.00  0.00           O  
HETATM   35  C27 UNL     1      -3.728   2.902  -2.707  1.00  0.00           C  
HETATM   36  O9  UNL     1      -3.416   3.476  -3.981  1.00  0.00           O  
HETATM   37  H1  UNL     1       9.430   2.928  -0.644  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.293   1.645  -1.862  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.554   3.283  -2.179  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.939   2.871  -0.357  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.986   4.366  -0.369  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.729   3.324  -1.875  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.970   1.634   0.802  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.595  -0.112   0.990  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.619   0.013   1.263  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.077  -2.292   3.684  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.512  -3.627   2.625  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.668  -2.386   1.979  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.692  -1.429   2.010  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.619  -3.985   3.683  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.263  -2.391   2.880  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.909  -5.107   4.519  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.169  -5.334   5.031  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.387  -4.074   4.632  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.077  -5.440   3.504  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.261  -3.020   1.700  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.556  -2.374   2.432  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.591  -1.606   0.083  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.418  -0.403   2.021  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.415  -1.425   0.819  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.194   0.404   0.674  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.253   1.466  -3.312  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.738  -0.160  -1.853  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.548  -1.329  -3.876  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.885  -0.840  -2.745  1.00  0.00           H  
HETATM   66  H30 UNL     1      -7.582   0.074  -4.566  1.00  0.00           H  
HETATM   67  H31 UNL     1      -6.908   1.653  -2.600  1.00  0.00           H  
HETATM   68  H32 UNL     1      -6.459   2.574  -0.498  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.670   3.169  -3.661  1.00  0.00           H  
HETATM   70  H34 UNL     1      -4.797   4.556  -1.686  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.214   3.570  -1.985  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.579   4.464  -3.921  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7    7
CONECT    6   40   41   42
CONECT    7    8   43
CONECT    8    9    9   44
CONECT    9   10   45
CONECT   10   11   12   12
CONECT   11   46   47   48
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   18
CONECT   17   53   54   55
CONECT   18   19   19   56
CONECT   19   20   57
CONECT   20   21   21   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   35   62
CONECT   27   28
CONECT   28   29   31   63
CONECT   29   30   64   65
CONECT   30   66
CONECT   31   32   33   67
CONECT   32   68
CONECT   33   34   35   69
CONECT   34   70
CONECT   35   36   71
CONECT   36   72
END

HMDB0039122
     RDKit          3D
Crocin 4
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.7666    2.4910   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    2.0228   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    2.8309   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    3.8540   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.4853   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    3.3420   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    1.4317    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    0.2830    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.4638    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.6944    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -2.5396    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -2.1147    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -3.2563    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -3.3650    3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -4.2268    3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -3.8702    3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -4.7125    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -3.0381    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.3247    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.5641    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.7638    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.6121    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.0403   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.1126   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.7759   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    1.5105   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    0.7994   -3.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.4479   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -0.4814   -3.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    0.2638   -4.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    1.6604   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882    1.6891   -0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    2.9363   -2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    3.9895   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.9017   -2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    3.4759   -3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297    2.9282   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    1.6446   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5545    3.2827   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    2.8712   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    4.3659   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    3.3242   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    1.6338    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -0.1120    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.0131    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774   -2.2921    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -3.6273    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -2.3864    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.4294    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -3.9854    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.3912    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -5.1072    4.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -5.3339    5.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -4.0740    4.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -5.4401    3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -3.0203    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.3742    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.6058    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.4027    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -1.4248    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.4037    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.4661   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.1599   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -1.3289   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855   -0.8400   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817    0.0740   -4.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    1.6528   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    2.5738   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    3.1685   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.5562   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    3.5698   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    4.4645   -3.9207 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
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Macrocin	HMDB
1-Methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	Generator

Chemical Formula

C₂₇H₃₆O₉

Average Molecular Weight

504.5693

Monoisotopic Molecular Weight

504.23593275

IUPAC Name

1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

CAS Registry Number

55750-86-2

SMILES

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

InChI Identifier

InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+

InChI Key

ATQIQIBBBWQWOT-QNFREAFUSA-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
Hexose monosaccharide
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Fatty acyl
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Organic oxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
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: HMDB0039122)

Source

Endogenous

Endogenous (HMDB: HMDB0039122)

Plant

Plant (HMDB: HMDB0039122)

Animal

Animal (HMDB: HMDB0039122)

Exogenous

Food

Food (HMDB: HMDB0039122)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039122)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039122)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039122)

Lipid metabolism pathway (HMDB: HMDB0039122)

Cellular process

Cell signaling (HMDB: HMDB0039122)

Biochemical process

Lipid transport (HMDB: HMDB0039122)

Role

Biological role

Energy source (HMDB: HMDB0039122)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039122)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 236 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.31 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	0.022 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141 m³·mol⁻¹	ChemAxon
Polarizability	56.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	227.342	31661259
DarkChem	[M-H]-	222.594	31661259
DeepCCS	[M+H]+	222.361	30932474
DeepCCS	[M-H]-	219.965	30932474
DeepCCS	[M-2H]-	252.849	30932474
DeepCCS	[M+Na]+	228.273	30932474
AllCCS	[M+H]+	229.4	32859911
AllCCS	[M+H-H2O]+	227.5	32859911
AllCCS	[M+NH4]+	231.1	32859911
AllCCS	[M+Na]+	231.6	32859911
AllCCS	[M-H]-	220.7	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	226.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.04 minutes	32390414
Predicted by Siyang on May 30, 2022	18.718 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3644.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	642.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	544.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1556.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1502.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	523.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	215.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	225.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crocin 4	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	5954.1	Standard polar	33892256
Crocin 4	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	3937.5	Standard non polar	33892256
Crocin 4	COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	4149.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crocin 4,1TMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4077.3	Semi standard non polar	33892256
Crocin 4,1TMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4068.7	Semi standard non polar	33892256
Crocin 4,1TMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4077.5	Semi standard non polar	33892256
Crocin 4,1TMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4063.0	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4061.1	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4087.1	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4067.0	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4039.9	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #5	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4046.9	Semi standard non polar	33892256
Crocin 4,2TMS,isomer #6	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4051.7	Semi standard non polar	33892256
Crocin 4,3TMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4030.0	Semi standard non polar	33892256
Crocin 4,3TMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4028.6	Semi standard non polar	33892256
Crocin 4,3TMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4028.8	Semi standard non polar	33892256
Crocin 4,3TMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	4024.0	Semi standard non polar	33892256
Crocin 4,4TMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=C\C=C\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	3992.0	Semi standard non polar	33892256
Crocin 4,1TBDMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=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	4295.9	Semi standard non polar	33892256
Crocin 4,1TBDMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=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	4303.0	Semi standard non polar	33892256
Crocin 4,1TBDMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=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	4303.7	Semi standard non polar	33892256
Crocin 4,1TBDMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=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	4297.5	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=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	4494.4	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=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	4510.6	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=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	4497.5	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=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	4489.6	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #5	COC(=O)/C(C)=C\C=C\C(C)=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	4491.5	Semi standard non polar	33892256
Crocin 4,2TBDMS,isomer #6	COC(=O)/C(C)=C\C=C\C(C)=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	4500.9	Semi standard non polar	33892256
Crocin 4,3TBDMS,isomer #1	COC(=O)/C(C)=C\C=C\C(C)=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[Si](C)(C)C(C)(C)C)C1O	4694.9	Semi standard non polar	33892256
Crocin 4,3TBDMS,isomer #2	COC(=O)/C(C)=C\C=C\C(C)=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[Si](C)(C)C(C)(C)C	4711.6	Semi standard non polar	33892256
Crocin 4,3TBDMS,isomer #3	COC(=O)/C(C)=C\C=C\C(C)=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[Si](C)(C)C(C)(C)C	4700.1	Semi standard non polar	33892256
Crocin 4,3TBDMS,isomer #4	COC(=O)/C(C)=C\C=C\C(C)=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[Si](C)(C)C(C)(C)C	4709.3	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 - Crocin 4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmr-7531900000-7565f5653513f2be46ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crocin 4 GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2494018000-e064fa29fb8915a5806e	2017-10-06	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 - Crocin 4 10V, Positive-QTOF	splash10-01r6-0439220000-02f6dda87910363f5104	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 20V, Positive-QTOF	splash10-002p-1493000000-10882f143fb38a2b0aae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 40V, Positive-QTOF	splash10-00m4-3490000000-6e350bc81f8318db55b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 10V, Negative-QTOF	splash10-0fdo-1109140000-9a390a82b3b7c34b74fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 20V, Negative-QTOF	splash10-01vo-3429100000-e2e3304eefeadcafb491	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 40V, Negative-QTOF	splash10-0006-9115000000-b6f980e7433b796beb66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 10V, Positive-QTOF	splash10-0c0v-0264910000-e59b3932f081226728fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 20V, Positive-QTOF	splash10-001r-0291100000-7d9c921190d33ec3c4d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 40V, Positive-QTOF	splash10-001u-3960000000-4792570a0205c3eec5da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 10V, Negative-QTOF	splash10-0w29-0942270000-3363f63573993e2d23fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 20V, Negative-QTOF	splash10-014l-1102900000-df8fd7adbed521054eed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocin 4 40V, Negative-QTOF	splash10-05o0-2092200000-e62f336ac7337cc172d8	2021-09-23	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

FDB018632

KNApSAcK ID

C00054688

Chemspider ID

Not Available

KEGG Compound ID

C00744

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752554

PDB ID

Not Available

ChEBI ID

17371

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.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Crocin 4 (HMDB0039122)

MOL for HMDB0039122 (Crocin 4)

3D MOL for HMDB0039122 (Crocin 4)

3D SDF for HMDB0039122 (Crocin 4)

3D-SDF for HMDB0039122 (Crocin 4)

PDB for HMDB0039122 (Crocin 4)

3D PDB for HMDB0039122 (Crocin 4)

SMILES for HMDB0039122 (Crocin 4)

INCHI for HMDB0039122 (Crocin 4)

Structure for HMDB0039122 (Crocin 4)

3D Structure for HMDB0039122 (Crocin 4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra