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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:07 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036871

Secondary Accession Numbers

HMDB36871

Metabolite Identification

Common Name

Mytiloxanthin

Description

Mytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Mytiloxanthin.

Structure

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


  Mrv0541 02241214382D          

 44 45  0  0  0  0            999 V2000
   -7.1219    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1219   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    1.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4249    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4558   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -1.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1742    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2690   -0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
M  END

HMDB0036871
     RDKit          3D
Mytiloxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.9939   -1.6095   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7988    0.3044    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
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 44 98  1  0
M  END


  Mrv0541 02241214382D          

 44 45  0  0  0  0            999 V2000
   -7.1219    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8853    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036871

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-

> <INCHI_KEY>
WSLGBPCJDUQFND-FAIJJFIFSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.8544

> <EXACT_MASS>
598.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.86133037408764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
7.781152583000001

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.224100646318092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87753565506936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704641191445644

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
195.10090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036871
     RDKit          3D
Mytiloxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
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   -9.5955   -0.7506   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 62  1  0
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 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.294   0.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.960   1.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.625   0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.291   1.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.957   0.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.623   1.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.288   0.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.954   1.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.620   0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.285   1.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.049   0.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.383   1.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.717   0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.052   1.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.386   0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.720   1.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.054   0.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.389   1.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.723   0.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.058   1.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.631   1.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.965   0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.965  -1.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.631  -1.951   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.294  -1.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.058   2.674   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.402   2.468   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.860   2.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.960  -1.951   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.291   2.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.954   2.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.717  -1.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.054  -1.180   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -17.302  -1.951   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.389   2.674   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.392   0.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.392  -1.183   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.857  -1.658   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.760  -0.411   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.857   0.830   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.392   1.903   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.849  -1.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.993  -2.674   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.302  -0.409   0.000  0.00  0.00           O+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   26   36                                                  
CONECT   21    1   22   27   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   29                                                  
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   25                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   13                                                            
CONECT   33   17                                                            
CONECT   34   23                                                            
CONECT   35   18                                                            
CONECT   36   20   37   40   41                                             
CONECT   37   36   38   42   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   36   39                                                       
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   37                                                            
CONECT   44   39                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0036871
HETATM    1  C1  UNL     1     -11.994  -1.610  -2.480  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.809  -0.964  -1.436  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.232  -0.484  -0.360  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.784  -0.615  -0.250  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.596  -0.751  -0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.192  -0.945  -0.158  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.682  -2.362  -0.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.280   0.005  -0.029  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.864  -0.352  -0.020  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.889   0.525   0.100  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.498   0.158   0.107  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.041  -1.245   0.023  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.508   1.068   0.211  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.122   0.607   0.209  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.155   1.529   0.290  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.221   1.116   0.292  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.361   1.495   0.331  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.711   3.235   0.402  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.690   1.936   0.376  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.685   0.985   0.346  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.081   1.312   0.385  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.044   0.410   0.349  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.725  -1.009   0.271  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.464   0.807   0.378  1.00  0.00           C  
HETATM   25  O1  UNL     1       8.729   2.165   0.472  1.00  0.00           O  
HETATM   26  C25 UNL     1       9.391  -0.097   0.318  1.00  0.00           C  
HETATM   27  C26 UNL     1      10.799   0.304   0.348  1.00  0.00           C  
HETATM   28  O2  UNL     1      11.054   1.523   0.446  1.00  0.00           O  
HETATM   29  C27 UNL     1      11.821  -0.756   0.258  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.651  -1.805   1.320  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.837  -1.288  -1.131  1.00  0.00           C  
HETATM   32  C30 UNL     1      12.727  -0.340  -1.907  1.00  0.00           C  
HETATM   33  O3  UNL     1      11.999   0.452  -2.785  1.00  0.00           O  
HETATM   34  C31 UNL     1      13.394   0.561  -0.882  1.00  0.00           C  
HETATM   35  C32 UNL     1      13.198  -0.130   0.426  1.00  0.00           C  
HETATM   36  C33 UNL     1      14.259  -1.197   0.576  1.00  0.00           C  
HETATM   37  C34 UNL     1      13.202   0.807   1.601  1.00  0.00           C  
HETATM   38  C35 UNL     1     -12.966   0.167   0.735  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.853  -0.802   1.945  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.244   1.453   1.101  1.00  0.00           C  
HETATM   41  C38 UNL     1     -14.408   0.392   0.477  1.00  0.00           C  
HETATM   42  C39 UNL     1     -14.810   0.364  -0.967  1.00  0.00           C  
HETATM   43  O4  UNL     1     -14.421   1.548  -1.598  1.00  0.00           O  
HETATM   44  C40 UNL     1     -14.279  -0.874  -1.664  1.00  0.00           C  
HETATM   45  H1  UNL     1     -12.627  -2.198  -3.205  1.00  0.00           H  
HETATM   46  H2  UNL     1     -11.557  -0.776  -3.091  1.00  0.00           H  
HETATM   47  H3  UNL     1     -11.147  -2.211  -2.120  1.00  0.00           H  
HETATM   48  H4  UNL     1      -8.490  -3.100  -0.278  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.015  -2.453  -1.169  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.026  -2.577   0.594  1.00  0.00           H  
HETATM   51  H7  UNL     1      -7.581   1.021   0.059  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.554  -1.385  -0.113  1.00  0.00           H  
HETATM   53  H9  UNL     1      -5.197   1.564   0.192  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.335  -1.405  -0.832  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.796  -2.014   0.107  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.378  -1.397   0.935  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.746   2.096   0.289  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.853  -0.428   0.143  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.442   2.570   0.355  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.336  -0.093   0.244  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.679   3.671   0.354  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.209   3.197  -0.508  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.295   3.128   1.360  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.109   2.909   0.425  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.312  -0.008   0.281  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.377   2.354   0.445  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.419  -1.629   0.936  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.688  -1.288   0.471  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.954  -1.372  -0.750  1.00  0.00           H  
HETATM   70  H26 UNL     1       9.117   2.703  -0.306  1.00  0.00           H  
HETATM   71  H27 UNL     1       9.180  -1.168   0.242  1.00  0.00           H  
HETATM   72  H28 UNL     1      10.631  -1.803   1.764  1.00  0.00           H  
HETATM   73  H29 UNL     1      12.366  -1.636   2.122  1.00  0.00           H  
HETATM   74  H30 UNL     1      11.814  -2.811   0.892  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.809  -1.298  -1.604  1.00  0.00           H  
HETATM   76  H32 UNL     1      12.187  -2.350  -1.192  1.00  0.00           H  
HETATM   77  H33 UNL     1      13.460  -0.974  -2.444  1.00  0.00           H  
HETATM   78  H34 UNL     1      11.659  -0.123  -3.505  1.00  0.00           H  
HETATM   79  H35 UNL     1      14.475   0.590  -1.153  1.00  0.00           H  
HETATM   80  H36 UNL     1      12.976   1.581  -0.940  1.00  0.00           H  
HETATM   81  H37 UNL     1      14.876  -1.234  -0.348  1.00  0.00           H  
HETATM   82  H38 UNL     1      14.904  -1.051   1.464  1.00  0.00           H  
HETATM   83  H39 UNL     1      13.725  -2.156   0.717  1.00  0.00           H  
HETATM   84  H40 UNL     1      13.209   1.885   1.311  1.00  0.00           H  
HETATM   85  H41 UNL     1      14.125   0.681   2.246  1.00  0.00           H  
HETATM   86  H42 UNL     1      12.321   0.679   2.260  1.00  0.00           H  
HETATM   87  H43 UNL     1     -13.119  -0.216   2.846  1.00  0.00           H  
HETATM   88  H44 UNL     1     -11.807  -1.170   1.958  1.00  0.00           H  
HETATM   89  H45 UNL     1     -13.554  -1.625   1.789  1.00  0.00           H  
HETATM   90  H46 UNL     1     -12.877   2.351   0.865  1.00  0.00           H  
HETATM   91  H47 UNL     1     -11.887   1.456   2.131  1.00  0.00           H  
HETATM   92  H48 UNL     1     -11.361   1.540   0.439  1.00  0.00           H  
HETATM   93  H49 UNL     1     -14.650   1.439   0.841  1.00  0.00           H  
HETATM   94  H50 UNL     1     -15.033  -0.281   1.106  1.00  0.00           H  
HETATM   95  H51 UNL     1     -15.912   0.322  -1.010  1.00  0.00           H  
HETATM   96  H52 UNL     1     -13.463   1.743  -1.392  1.00  0.00           H  
HETATM   97  H53 UNL     1     -14.759  -1.781  -1.286  1.00  0.00           H  
HETATM   98  H54 UNL     1     -14.464  -0.766  -2.732  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4   38
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   27   71
CONECT   27   28   28   29
CONECT   29   30   31   35
CONECT   30   72   73   74
CONECT   31   32   75   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79   80
CONECT   35   36   37
CONECT   36   81   82   83
CONECT   37   84   85   86
CONECT   38   39   40   41
CONECT   39   87   88   89
CONECT   40   90   91   92
CONECT   41   42   93   94
CONECT   42   43   44   95
CONECT   43   96
CONECT   44   97   98
END

HMDB0036871
     RDKit          3D
Mytiloxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.9939   -1.6095   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -0.9642   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2318   -0.4835   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7842   -0.6145   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5955   -0.7506   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921   -0.9451   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6824   -2.3619   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    0.0051   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.3517   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.5249    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.1583    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.2453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.0676    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.6065    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.5285    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.1164    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.4947    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    3.2348    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.9357    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    0.9850    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    1.3118    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    0.4104    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -1.0093    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636    0.8066    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    2.1654    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908   -0.0972    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    0.3044    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543    1.5228    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210   -0.7562    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6512   -1.8054    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369   -1.2877   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7265   -0.3401   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    0.4521   -2.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3945    0.5615   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985   -0.1298    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2589   -1.1969    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.8069    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9659    0.1666    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8531   -0.8016    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2436    1.4525    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4078    0.3916    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8099    0.3640   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4210    1.5480   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2793   -0.8738   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6271   -2.1985   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5573   -0.7760   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1473   -2.2105   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895   -3.0996   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -2.4531   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -2.5768    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5808    1.0207    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.3854   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5641    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.4052   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -2.0140    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -1.3967    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    2.0962    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.4280    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.5698    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.0930    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    3.6706    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.1973   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    3.1282    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    2.9089    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.0085    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    2.3538    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193   -1.6295    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -1.2877    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -1.3718   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    2.7034   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -1.1679    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311   -1.8028    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3662   -1.6362    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143   -2.8107    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091   -1.2982   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1867   -2.3503   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4604   -0.9743   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591   -0.1234   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    0.5903   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    1.5810   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8761   -1.2338   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9038   -1.0511    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -2.1565    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    1.8849    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1249    0.6814    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210    0.6787    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1190   -0.2160    2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8066   -1.1699    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5543   -1.6255    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8769    2.3509    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8871    1.4561    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3608    1.5402    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6500    1.4386    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0326   -0.2809    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9116    0.3224   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4628    1.7432   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7588   -1.7812   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4639   -0.7656   -2.7324 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  3  0
  5  6  1  0
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 44 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,3's,5'r)-7,8-didehydro-3,3',8'-Trihydroxy-beta,kappa-caroten-6'-one	HMDB
7,8-didehydro-3,3',8'-Trihydroxy-b,K-carotene-6'-one	HMDB

Chemical Formula

C₄₀H₅₄O₄

Average Molecular Weight

598.8544

Monoisotopic Molecular Weight

598.402210216

IUPAC Name

(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

Traditional Name

(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

CAS Registry Number

50906-61-1

SMILES

C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-

InChI Key

WSLGBPCJDUQFND-FAIJJFIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Secondary alcohol
Enol
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036871)
Cell membrane (HMDB: HMDB0036871)

Cellular substructure

Extracellular (HMDB: HMDB0036871)
Membrane (HMDB: HMDB0036871)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036871)

Source

Endogenous

Endogenous (HMDB: HMDB0036871)

Animal

Animal (HMDB: HMDB0036871)

Exogenous

Food

Food (HMDB: HMDB0036871)

Aquatic origin

Mollusk

Blue mussel (FooDB: FOOD00304)
Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036871)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036871)

Cellular process

Cell signaling (HMDB: HMDB0036871)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036871)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036871)

Nutrient

Nutrient (HMDB: HMDB0036871)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036871)

Emulsifier (HMDB: HMDB0036871)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	7.43	ALOGPS
logP	7.78	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	195.1 m³·mol⁻¹	ChemAxon
Polarizability	74.86 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	271.261	30932474
DeepCCS	[M-H]-	269.366	30932474
DeepCCS	[M-2H]-	302.606	30932474
DeepCCS	[M+Na]+	276.965	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	260.4	32859911
AllCCS	[M+NH4]+	263.4	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	238.6	32859911
AllCCS	[M+Na-2H]-	243.1	32859911
AllCCS	[M+HCOO]-	248.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mytiloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C	6676.7	Standard polar	33892256
Mytiloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C	4751.0	Standard non polar	33892256
Mytiloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C	4595.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mytiloxanthin,1TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4722.6	Semi standard non polar	33892256
Mytiloxanthin,1TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4718.9	Semi standard non polar	33892256
Mytiloxanthin,1TMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4738.7	Semi standard non polar	33892256
Mytiloxanthin,2TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4640.9	Semi standard non polar	33892256
Mytiloxanthin,2TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4679.9	Semi standard non polar	33892256
Mytiloxanthin,2TMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4659.7	Semi standard non polar	33892256
Mytiloxanthin,3TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4587.2	Semi standard non polar	33892256
Mytiloxanthin,1TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4963.8	Semi standard non polar	33892256
Mytiloxanthin,1TBDMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	4943.7	Semi standard non polar	33892256
Mytiloxanthin,1TBDMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4982.5	Semi standard non polar	33892256
Mytiloxanthin,2TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5112.2	Semi standard non polar	33892256
Mytiloxanthin,2TBDMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5155.5	Semi standard non polar	33892256
Mytiloxanthin,2TBDMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5129.5	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 - Mytiloxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0000190000-60a38b9f0ca96b53a7ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3100029000-93b342b64e610ebd7085	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytiloxanthin GC-MS ("Mytiloxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Mytiloxanthin 10V, Positive-QTOF	splash10-01si-0400790000-4a7fc87a268c86ee52a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 20V, Positive-QTOF	splash10-0bvi-0912830000-f897d1a51d7fd1c25a32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 40V, Positive-QTOF	splash10-0pdi-1911410000-5d5d18ce50f38a935ffe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 10V, Negative-QTOF	splash10-002b-0200290000-922c77c51c24fe1fc103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 20V, Negative-QTOF	splash10-004j-0601790000-535738ec5d3eb79c823a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 40V, Negative-QTOF	splash10-0ue9-0602690000-9a835036ba40861cc61f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 10V, Negative-QTOF	splash10-0002-0400090000-3d2c87edc8e369dd8f10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 20V, Negative-QTOF	splash10-0002-0115290000-922a2cf6ab7cad800ad8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 40V, Negative-QTOF	splash10-0159-0569320000-02855a28a63769e892df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 10V, Positive-QTOF	splash10-0002-0112190000-1bb781134817245d1a9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 20V, Positive-QTOF	splash10-01q9-0217490000-9e6af03f4d55806c8e52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytiloxanthin 40V, Positive-QTOF	splash10-0a5j-0496600000-e01dccb251a23770e2aa	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015826

KNApSAcK ID

C00023023

Chemspider ID

35014285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213158

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

Showing metabocard for Mytiloxanthin (HMDB0036871)

MOL for HMDB0036871 (Mytiloxanthin)

3D MOL for HMDB0036871 (Mytiloxanthin)

3D SDF for HMDB0036871 (Mytiloxanthin)

3D-SDF for HMDB0036871 (Mytiloxanthin)

PDB for HMDB0036871 (Mytiloxanthin)

3D PDB for HMDB0036871 (Mytiloxanthin)

SMILES for HMDB0036871 (Mytiloxanthin)

INCHI for HMDB0036871 (Mytiloxanthin)

Structure for HMDB0036871 (Mytiloxanthin)

3D Structure for HMDB0036871 (Mytiloxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra