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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:40 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040672

Secondary Accession Numbers

HMDB40672

Metabolite Identification

Common Name

3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]

Description

3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 02241209162D          

 35 37  0  0  0  0            999 V2000
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M  END

HMDB0040672
     RDKit          3D
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209162D          

 35 37  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040672

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+

> <INCHI_KEY>
DQQUPMXQGJRNAW-AATRIKPKSA-N

> <FORMULA>
C24H38O11

> <MOLECULAR_WEIGHT>
502.5519

> <EXACT_MASS>
502.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24397477115458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.7808508256666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.317954575302945

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.704884068636757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
122.79059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040672
     RDKit          3D
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.8300    1.7310    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.6676    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -0.5961    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.6396    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.8578    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   -1.2861    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.1882    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    0.6406   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    0.4102    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322    0.9943    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888    0.8252   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.4175   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.2601   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.2715   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8785   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.6153   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -1.0050   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.1803    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.1353    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.1698    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.9598    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    0.9924   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.1621   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.7292    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -0.1290    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    2.0657    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    2.8694    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    0.9445    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.0809    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.0369   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -3.0703   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.5546   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -3.1984   -2.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.3152   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.4675   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    2.7216    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.7226    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.5605    3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.8862    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -1.6122   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798   -1.8229    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    1.4138   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781   -0.2203   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    1.0023   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    1.2798    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1764    0.5434    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -0.4725    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.0667    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.0483   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.1992    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.1426   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.4237   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.0060   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.3155   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.4898   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.6991    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.6779    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.7812   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    1.8750    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -0.8930   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    0.3504   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241   -0.1608    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    1.8675    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    2.5136    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421    3.1828   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    1.8881    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.9624    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.4093   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.8425   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -3.2465   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -4.0064   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.6201   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4581   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  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      -6.493  -4.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.493  -6.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.159  -7.171   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.824  -6.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.492  -7.168   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.828  -7.168   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.824  -4.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.492  -4.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.160  -4.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.175  -4.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.175  -2.548   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.509  -4.858   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.803  -4.019   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.720  -2.482   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.011  -1.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.929  -0.103   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.223   0.732   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.143   2.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.339   3.239   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.828   2.841   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.253  -6.257   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.173  -4.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.464  -3.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.382  -2.341   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.676  -1.504   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.149  -2.908   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.159  -4.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.170  -2.908   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.835  -4.579   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.852   3.111   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.247   4.596   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.787   4.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.546   6.198   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.742   7.171   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.274   5.074   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    4    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   13   21   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24   15   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    7   26   28                                             
CONECT   28   27                                                            
CONECT   29   23                                                            
CONECT   30   18   31                                                       
CONECT   31   30   32                                                       
CONECT   32   19   31   33   35                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0040672
HETATM    1  C1  UNL     1      -3.830   1.731   2.675  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.454   0.668   1.868  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.517  -0.596   2.276  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.141  -1.640   1.460  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.966  -2.858   1.690  1.00  0.00           O  
HETATM    6  C5  UNL     1      -6.020  -1.286   0.310  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.298   0.188   0.393  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.147   0.641  -0.749  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.116   0.410   1.673  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.032   0.994   0.562  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.089   0.825  -0.560  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.830   0.418  -0.428  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.910   0.260  -1.589  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.688   0.271  -2.882  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.170  -0.878  -1.411  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.214  -0.615  -1.292  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.616  -1.005  -0.048  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.956  -1.180   0.126  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.715   0.135   0.268  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.079  -0.170   0.442  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.848   0.960   0.580  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.760   0.992  -0.484  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.822   0.162  -0.063  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.097   0.729   1.320  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.830  -0.129   2.103  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.790   2.066   1.121  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.986   2.869   0.321  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.692   0.945   1.838  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.290  -0.081   2.689  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.628  -2.037  -0.899  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.380  -3.070  -0.347  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.609  -2.555  -1.896  1.00  0.00           C  
HETATM   33  O10 UNL     1       2.305  -3.198  -2.918  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.887  -1.315  -2.428  1.00  0.00           C  
HETATM   35  O11 UNL     1       1.865  -0.468  -2.948  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.156   2.722   2.313  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.718   1.723   2.631  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.124   1.560   3.731  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.104  -0.886   3.233  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.616  -1.612  -0.654  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.980  -1.823   0.470  1.00  0.00           H  
HETATM   42  H7  UNL     1      -7.907   1.414  -0.441  1.00  0.00           H  
HETATM   43  H8  UNL     1      -7.778  -0.220  -1.115  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.595   1.002  -1.623  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.751   1.280   2.242  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.176   0.543   1.458  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.029  -0.473   2.354  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.342   2.067   0.567  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.447   1.048  -1.556  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.486   0.199   0.562  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.241   1.143  -1.599  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.550  -0.424  -2.849  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.983  -0.006  -3.696  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.996   1.315  -3.066  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.321   0.490  -1.379  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.097  -1.699   1.121  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.407   0.678   1.188  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.536   0.781  -0.591  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.227   1.875   0.524  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.520  -0.893  -0.025  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.697   0.350  -0.700  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.424  -0.161   3.002  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.774   1.867   0.638  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.916   2.514   2.129  1.00  0.00           H  
HETATM   65  H30 UNL     1       7.442   3.183  -0.502  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.612   1.888   2.416  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.621  -0.962   2.345  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.345  -1.409  -1.497  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.362  -2.843  -0.328  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.901  -3.246  -1.388  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.872  -4.006  -3.243  1.00  0.00           H  
HETATM   72  H37 UNL     1       0.173  -1.620  -3.227  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.568   0.458  -2.854  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   10
CONECT    3    4   39
CONECT    4    5    5    6
CONECT    6    7   40   41
CONECT    7    8    9   10
CONECT    8   42   43   44
CONECT    9   45   46   47
CONECT   10   11   48
CONECT   11   12   12   49
CONECT   12   13   50
CONECT   13   14   15   51
CONECT   14   52   53   54
CONECT   15   16
CONECT   16   17   34   55
CONECT   17   18
CONECT   18   19   30   56
CONECT   19   20   57   58
CONECT   20   21
CONECT   21   22   28   59
CONECT   22   23
CONECT   23   24   60   61
CONECT   24   25   26   28
CONECT   25   62
CONECT   26   27   63   64
CONECT   27   65
CONECT   28   29   66
CONECT   29   67
CONECT   30   31   32   68
CONECT   31   69
CONECT   32   33   34   70
CONECT   33   71
CONECT   34   35   72
CONECT   35   73
END

HMDB0040672
     RDKit          3D
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.8300    1.7310    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.6676    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -0.5961    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.6396    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.8578    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   -1.2861    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.1882    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    0.6406   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    0.4102    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322    0.9943    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888    0.8252   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.4175   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.2601   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.2715   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8785   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.6153   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -1.0050   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.1803    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.1353    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.1698    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.9598    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    0.9924   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.1621   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.7292    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -0.1290    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    2.0657    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    2.8694    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    0.9445    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.0809    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.0369   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -3.0703   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.5546   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -3.1984   -2.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.3152   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.4675   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    2.7216    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.7226    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.5605    3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.8862    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -1.6122   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798   -1.8229    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    1.4138   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781   -0.2203   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    1.0023   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    1.2798    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1764    0.5434    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -0.4725    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.0667    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.0483   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.1992    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.1426   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.4237   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.0060   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.3155   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.4898   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.6991    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.6779    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.7812   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    1.8750    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -0.8930   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    0.3504   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241   -0.1608    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    1.8675    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9156    2.5136    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421    3.1828   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    1.8881    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.9624    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.4093   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.8425   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -3.2465   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -4.0064   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.6201   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4581   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-oxo-a-Ionol 9-[apiosyl-(1->6)-glucoside]	Generator
3-oxo-Α-ionol 9-[apiosyl-(1->6)-glucoside]	Generator

Chemical Formula

C₂₄H₃₈O₁₁

Average Molecular Weight

502.5519

Monoisotopic Molecular Weight

502.241412058

IUPAC Name

4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

143363-62-6

SMILES

CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+

InChI Key

DQQUPMXQGJRNAW-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040672)

Biofluid or Excreta

Urine (HMDB: HMDB0040672)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040672)

Source

Endogenous

Endogenous (HMDB: HMDB0040672)

Plant

Plant (HMDB: HMDB0040672)

Animal

Animal (HMDB: HMDB0040672)

Exogenous

Food

Food (HMDB: HMDB0040672)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040672)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040672)

Cellular process

Cell signaling (HMDB: HMDB0040672)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040672)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040672)

Nutrient

Nutrient (HMDB: HMDB0040672)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040672)

Emulsifier (HMDB: HMDB0040672)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.4 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-0.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.79 m³·mol⁻¹	ChemAxon
Polarizability	52.24 Å³	ChemAxon
Number of Rings	3	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]+	213.283	31661259
DarkChem	[M-H]-	206.887	31661259
DeepCCS	[M+H]+	214.802	30932474
DeepCCS	[M-H]-	212.406	30932474
DeepCCS	[M-2H]-	245.29	30932474
DeepCCS	[M+Na]+	220.715	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	4259.7	Standard polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	3484.7	Standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	3796.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3803.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3737.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3788.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3749.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3727.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3731.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3707.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3668.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3616.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3563.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3667.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3633.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3652.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3617.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3632.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3641.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3609.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #19	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3645.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3708.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3567.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3601.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3694.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3667.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3684.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3638.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3653.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3635.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TMS,isomer #9	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3603.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3603.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3578.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3588.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3548.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3580.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3505.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3542.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3562.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3523.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #18	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3531.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3491.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3593.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #20	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3516.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3532.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3482.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #23	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3521.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3438.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3470.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #26	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3531.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3544.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3524.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #29	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3534.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3557.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3481.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #31	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3512.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #32	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3571.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3491.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3513.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3500.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3567.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3516.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3606.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3569.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3584.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3555.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3536.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3423.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3504.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3505.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3472.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3500.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3425.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3455.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3513.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3431.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3440.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3494.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3428.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3446.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #22	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3457.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3402.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #24	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3444.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3361.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3385.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3454.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3373.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #29	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3388.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3504.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3373.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #31	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3462.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #32	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3401.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3411.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3399.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3433.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3457.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3492.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3502.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3438.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3487.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3401.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3434.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3336.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3432.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3370.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3374.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3366.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3365.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3367.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3302.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3315.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3301.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3440.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3328.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3386.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3430.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3351.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3371.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3423.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3338.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],5TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3350.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4001.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3945.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3984.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3965.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3936.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3950.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3905.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4105.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4064.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3996.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4106.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4071.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4085.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4038.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4075.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4085.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4029.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #19	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4080.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4151.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3993.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #21	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4019.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4126.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4095.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4111.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4055.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4091.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4080.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4050.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4257.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4241.1	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4237.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4133.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4237.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4116.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4123.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4215.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4198.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4192.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4076.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4228.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4203.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #21	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4204.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #22	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4093.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #23	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4202.5	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #24	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4071.0	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #25	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4082.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #26	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[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	4214.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #27	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[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	4212.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #28	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4127.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #29	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[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	4212.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4216.2	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #30	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4103.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #31	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4113.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #32	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)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	4220.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #33	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4118.9	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #34	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4117.3	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #35	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4114.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4204.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4089.7	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4270.4	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4252.6	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4248.8	Semi standard non polar	33892256
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4151.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ei-4241900000-3998d86d3773282da055	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-01q9-2441109000-c0f82b211bc8f5632cd3	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 - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0pbl-0972730000-ded3116fad07b1876031	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0a4l-1951000000-28a1fb66fd82c6187b9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0a4l-3930000000-0b46650c2c24cd634312	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0zgi-0982750000-0b8b71285f054b625d37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-0981200000-9f6774b88fd4f758d4f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-2940000000-1687294ec3c889f0d6a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0zfr-0092180000-6a0270f741e60b22b8ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0h99-8924410000-43d6a6e1fe6390a2891c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0zgm-7900000000-8af08e9f8e040fed2135	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0f6x-0920210000-200e7fbe7c4e2c4a7733	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0v4r-1900300000-c743ae3d45c35ad97a52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0fxy-2910000000-ce35a155ffa4987bb857	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
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

FDB020469

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752900

PDB ID

Not Available

ChEBI ID

168496

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 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] (HMDB0040672)

MOL for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

3D MOL for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

3D SDF for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

3D-SDF for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

PDB for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

3D PDB for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

SMILES for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

INCHI for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

Structure for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

3D Structure for HMDB0040672 (3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra