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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:04 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030795

Secondary Accession Numbers

HMDB30795

Metabolite Identification

Common Name

Moreollin

Description

Moreollin belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Based on a literature review very few articles have been published on Moreollin.

Structure

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


  Mrv0541 02241218102D          

 43 48  0  0  0  0            999 V2000
   -1.7579    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0442    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2055   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

HMDB0030795
     RDKit          3D
Moreollin
 85 90  0  0  0  0  0  0  0  0999 V2000
    3.5139    5.5988   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218102D          

 43 48  0  0  0  0            999 V2000
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    1.0924    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2055   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
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  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 19  1  0  0  0  0
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 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030795

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-

> <INCHI_KEY>
IKFKEJSONUWRCD-UNOMPAQXSA-N

> <FORMULA>
C35H42O8

> <MOLECULAR_WEIGHT>
590.7032

> <EXACT_MASS>
590.28796832

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.904678122200906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.962116042000002

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.548074049798474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.767189723708766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.746902273632259

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
164.49600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030795
     RDKit          3D
Moreollin
 85 90  0  0  0  0  0  0  0  0999 V2000
    3.5139    5.5988   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    5.4682   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    4.4570    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2780    2.7285    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    2.3090    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.9658    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.1668    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.3130    2.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3180   -0.5590    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1092   -0.2145   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -1.4691   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4665    2.9105   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.1755    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.7024   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5865    0.6432    4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.8699    3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    0.6143    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.4832   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.2211   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -1.4639   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -3.6624   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -4.6400   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -4.1902   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -3.8973   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  7  1  0
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 42 85  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      -3.281   1.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.281  -0.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.949  -0.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.620  -0.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.620   1.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.949   2.083   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.616   2.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.951   1.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.951  -0.224   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.616  -0.995   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.712  -0.995   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.042  -0.224   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.042   1.316   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.712   2.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.374  -0.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.703  -0.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.703   1.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.374   2.083   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.440  -0.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.721  -1.559   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.949   3.623   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.949  -2.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.284  -3.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.284  -4.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.619  -5.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.949  -5.615   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.712   3.623   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.374   3.623   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.039   4.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.039   5.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.582  -0.224   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.812   1.110   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.038  -0.995   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.462  -2.083   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.951  -1.685   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.440  -2.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.349  -3.174   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.286  -2.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.286  -3.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.951  -4.393   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.951  -5.933   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.384  -3.623   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.384  -2.083   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5   21                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19   20                                             
CONECT   10    2    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   15   31                                             
CONECT   13   12   14   18                                                  
CONECT   14    5   13   27                                                  
CONECT   15   12   16   34   38                                             
CONECT   16   15   17   33                                                  
CONECT   17   16   18   32                                                  
CONECT   18   13   17   28                                                  
CONECT   19    9                                                            
CONECT   20    9                                                            
CONECT   21    6                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   14                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   12   32   35                                                  
CONECT   32   17   31                                                       
CONECT   33   16                                                            
CONECT   34   15   35                                                       
CONECT   35   31   34   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   15   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0030795
HETATM    1  C1  UNL     1       3.514   5.599  -0.949  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.029   5.468  -0.586  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.807   4.457   0.308  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.177   3.202  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.278   2.729   0.864  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.512   2.309   2.127  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.880   0.966   1.951  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.820  -0.167   2.159  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.024  -1.313   2.784  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.952   0.132   3.105  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.318  -0.559   0.948  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.897   0.382  -0.022  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.109  -0.214  -1.370  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.399  -1.469  -1.568  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.935  -2.643  -1.708  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.042  -3.868  -1.912  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.346  -2.879  -1.653  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.193  -2.006  -1.461  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.853   1.537   0.194  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.999   1.527  -0.137  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.579   0.805   0.423  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.518  -0.115   0.299  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.643   0.080  -0.422  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.667  -0.843  -0.389  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.591  -2.089   0.413  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.803  -1.713   1.833  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.779  -2.201   2.562  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.745  -3.176   1.997  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.933  -1.780   3.977  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.835  -0.634  -1.126  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.007   0.498  -1.910  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.962   1.419  -1.931  1.00  0.00           C  
HETATM   33  O6  UNL     1      -2.052   2.568  -2.684  1.00  0.00           O  
HETATM   34  C28 UNL     1      -0.824   1.197  -1.200  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.265   2.153  -1.220  1.00  0.00           C  
HETATM   36  O7  UNL     1       0.466   2.911  -2.226  1.00  0.00           O  
HETATM   37  C30 UNL     1       1.107   2.176   0.003  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.217   0.702  -2.666  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.178  -0.181  -2.624  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.073  -1.399  -1.821  1.00  0.00           C  
HETATM   41  C34 UNL     1      -6.267  -1.419  -0.870  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.252  -2.591  -2.755  1.00  0.00           C  
HETATM   43  O8  UNL     1      -3.876  -1.531  -1.118  1.00  0.00           O  
HETATM   44  H1  UNL     1       3.695   6.555  -1.489  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.135   5.623  -0.053  1.00  0.00           H  
HETATM   46  H3  UNL     1       3.764   4.776  -1.633  1.00  0.00           H  
HETATM   47  H4  UNL     1       1.779   6.428  -0.069  1.00  0.00           H  
HETATM   48  H5  UNL     1       1.419   5.433  -1.490  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.612   3.168  -1.117  1.00  0.00           H  
HETATM   50  H7  UNL     1       4.002   3.514   1.079  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.717   3.055   2.317  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.177   2.364   3.016  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.901   0.855   2.459  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.687  -2.017   3.327  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.516  -1.918   1.985  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.286  -0.937   3.523  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.586   0.643   4.030  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.320  -0.870   3.473  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.814   0.614   2.641  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.675   0.483  -2.175  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.170  -0.221  -1.624  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.284  -1.464  -1.625  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.024  -3.662  -1.582  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.484  -4.640  -1.250  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.058  -4.190  -2.954  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.768  -3.897  -1.786  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.305  -2.843   0.053  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.564  -2.519   0.336  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.098  -0.997   2.256  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.299  -3.677   2.824  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.438  -2.647   1.317  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.161  -3.981   1.497  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.187  -2.705   4.556  1.00  0.00           H  
HETATM   74  H31 UNL     1      -3.730  -1.031   4.054  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.992  -1.373   4.398  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.798   2.865  -3.256  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.439   2.527   0.856  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.346   1.588  -3.278  1.00  0.00           H  
HETATM   79  H36 UNL     1      -6.089  -0.030  -3.192  1.00  0.00           H  
HETATM   80  H37 UNL     1      -7.152  -0.929  -1.328  1.00  0.00           H  
HETATM   81  H38 UNL     1      -6.564  -2.452  -0.621  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.961  -0.922   0.058  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.665  -3.466  -2.227  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.981  -2.292  -3.554  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.296  -2.843  -3.260  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4
CONECT    4    5   37   49
CONECT    5    6   19   50
CONECT    6    7   51   52
CONECT    7    8   21   53
CONECT    8    9   10   11
CONECT    9   54   55   56
CONECT   10   57   58   59
CONECT   11   12
CONECT   12   13   19   21
CONECT   13   14   60   61
CONECT   14   15   15   62
CONECT   15   16   17
CONECT   16   63   64   65
CONECT   17   18   18   66
CONECT   19   20   20
CONECT   21   22   37
CONECT   22   23
CONECT   23   24   24   34
CONECT   24   25   30
CONECT   25   26   67   68
CONECT   26   27   27   69
CONECT   27   28   29
CONECT   28   70   71   72
CONECT   29   73   74   75
CONECT   30   31   31   43
CONECT   31   32   38
CONECT   32   33   34   34
CONECT   33   76
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   77
CONECT   38   39   39   78
CONECT   39   40   79
CONECT   40   41   42   43
CONECT   41   80   81   82
CONECT   42   83   84   85
END

HMDB0030795
     RDKit          3D
Moreollin
 85 90  0  0  0  0  0  0  0  0999 V2000
    3.5139    5.5988   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    5.4682   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    4.4570    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    3.2021   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    2.7285    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    2.3090    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.9658    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.1668    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.3130    2.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.1324    3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5590    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.3823   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.2145   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -1.4691   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.6430   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -3.8675   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8785   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -2.0055   -1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    1.5370    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.5272   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.8055    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.1149    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.0804   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -0.8427   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.0888    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.7125    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -2.2009    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -3.1759    1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.7802    3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.6341   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    0.4982   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    1.4194   -1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    2.5683   -2.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.1973   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.1526   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    2.9105   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.1755    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.7024   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -0.1814   -2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -1.3989   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -1.4186   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -2.5912   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -1.5310   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    6.5553   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    5.6232   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    4.7758   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    6.4284   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    5.4330   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    3.1677   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    3.5140    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    3.0548    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.3642    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    0.8554    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -2.0172    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -1.9176    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.9368    3.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.6432    4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.8699    3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    0.6143    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.4832   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.2211   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -1.4639   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -3.6624   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -4.6400   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -4.1902   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -3.8973   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -2.8427    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.5187    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.9967    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -3.6772    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378   -2.6473    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -3.9812    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -2.7050    4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -1.0308    4.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -1.3733    4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    2.8649   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    2.5273    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.5881   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890   -0.0304   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521   -0.9286   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635   -2.4518   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.9219    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -3.4663   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -2.2921   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -2.8431   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 31 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 37  4  1  0
 19  5  1  0
 37 21  1  0
 21  7  1  0
 34 23  1  0
 43 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 33 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethoxydihydromorellin	HMDB

Chemical Formula

C₃₅H₄₂O₈

Average Molecular Weight

590.7032

Monoisotopic Molecular Weight

590.28796832

IUPAC Name

(2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal

Traditional Name

CAS Registry Number

55221-73-3

SMILES

CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12

InChI Identifier

InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-

InChI Key

IKFKEJSONUWRCD-UNOMPAQXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Alpha,beta-unsaturated aldehyde
Enal
Ketone
Oxacycle
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030795)
Cell membrane (HMDB: HMDB0030795)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030795)

Source

Endogenous

Endogenous (HMDB: HMDB0030795)

Plant

Plant (HMDB: HMDB0030795)

Exogenous

Food

Food (HMDB: HMDB0030795)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030795)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 °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	0.0027 g/L	ALOGPS
logP	5.04	ALOGPS
logP	5.96	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.5 m³·mol⁻¹	ChemAxon
Polarizability	63.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.398	31661259
DarkChem	[M-H]-	230.764	31661259
DeepCCS	[M-2H]-	267.856	30932474
DeepCCS	[M+Na]+	242.161	30932474
AllCCS	[M+H]+	234.3	32859911
AllCCS	[M+H-H2O]+	233.0	32859911
AllCCS	[M+NH4]+	235.6	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	242.9	32859911
AllCCS	[M+Na-2H]-	245.6	32859911
AllCCS	[M+HCOO]-	248.7	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.	6.89 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6251 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3860.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	135.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	969.0 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	797.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1479.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	661.1 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	1379.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	618.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	422.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	115.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.8 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	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moreollin	CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12	4985.9	Standard polar	33892256
Moreollin	CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12	4018.5	Standard non polar	33892256
Moreollin	CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12	3839.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moreollin,1TMS,isomer #1	CCOC1C2CC3C(C)(C)OC(C/C=C(/C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C12	4024.7	Semi standard non polar	33892256
Moreollin,1TMS,isomer #2	CCOC1C2=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12	3853.4	Semi standard non polar	33892256
Moreollin,2TMS,isomer #1	CCOC1C2=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C12	3829.0	Semi standard non polar	33892256
Moreollin,2TMS,isomer #1	CCOC1C2=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C12	3941.9	Standard non polar	33892256
Moreollin,1TBDMS,isomer #1	CCOC1C2CC3C(C)(C)OC(C/C=C(/C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C12	4245.9	Semi standard non polar	33892256
Moreollin,1TBDMS,isomer #2	CCOC1C2=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12	4074.0	Semi standard non polar	33892256
Moreollin,2TBDMS,isomer #1	CCOC1C2=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C12	4223.8	Semi standard non polar	33892256
Moreollin,2TBDMS,isomer #1	CCOC1C2=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C(C2)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C12	4293.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6000090000-a9cab3807cd0ecd9cbd6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-5000009000-aeb905137fc3348d7780	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS ("Moreollin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moreollin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	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 - Moreollin 10V, Positive-QTOF	splash10-0006-0000090000-d7ec4af642532e310116	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 20V, Positive-QTOF	splash10-00m1-3010090000-7aa73261c9ff23a9b578	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 40V, Positive-QTOF	splash10-015i-2090000000-d1d62080fc36ef58a093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 10V, Negative-QTOF	splash10-000i-0000090000-2c86a2c5232fb699edc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 20V, Negative-QTOF	splash10-01pd-1012090000-d193f41ea93d97998f43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 40V, Negative-QTOF	splash10-004v-2292450000-3d9decb9623c8da55e84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 10V, Negative-QTOF	splash10-000i-0000090000-1a6a6e30d2f82fafe5eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 20V, Negative-QTOF	splash10-029i-0000090000-d2d7ec64037de215c803	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 40V, Negative-QTOF	splash10-0j4s-7030490000-153fe6faf050aefabe0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 10V, Positive-QTOF	splash10-0006-0000090000-2f7c293e02417d431d20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 20V, Positive-QTOF	splash10-0006-0000090000-9f8f54c98367192f91ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moreollin 40V, Positive-QTOF	splash10-0aor-8000940000-9088a4e69785a533bdd2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002735

KNApSAcK ID

Not Available

Chemspider ID

21424716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44889973

PDB ID

Not Available

ChEBI ID

185913

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Moreollin (HMDB0030795)

MOL for HMDB0030795 (Moreollin)

3D MOL for HMDB0030795 (Moreollin)

3D SDF for HMDB0030795 (Moreollin)

3D-SDF for HMDB0030795 (Moreollin)

PDB for HMDB0030795 (Moreollin)

3D PDB for HMDB0030795 (Moreollin)

SMILES for HMDB0030795 (Moreollin)

INCHI for HMDB0030795 (Moreollin)

Structure for HMDB0030795 (Moreollin)

3D Structure for HMDB0030795 (Moreollin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra