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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:44:19 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039323

Secondary Accession Numbers

HMDB39323

Metabolite Identification

Common Name

6''-O-Malonylglycitin

Description

6''-O-Malonylglycitin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 6''-O-Malonylglycitin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in soy milk, other soy product, and miso. 6''-O-Malonylglycitin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-malonylglycitin a potential biomarker for the consumption of these foods. 6''-O-Malonylglycitin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 6''-O-Malonylglycitin.

Structure

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


  Mrv0541 02241218232D          

 38 41  0  0  0  0            999 V2000
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    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1903   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6192   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 38  2  0  0  0  0
M  END

HMDB0039323
     RDKit          3D
6''-O-Malonylglycitin
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.8040    2.1994    2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6332   -0.2535   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218232D          

 38 41  0  0  0  0            999 V2000
    1.4758   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
OWMHCYFEIJPHFB-GOZZSVHWSA-N

> <FORMULA>
C25H24O13

> <MOLECULAR_WEIGHT>
532.4503

> <EXACT_MASS>
532.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.40983468655885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6380522086666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.962558679610817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3502286628137243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103045628454

> <JCHEM_POLAR_SURFACE_AREA>
198.51

> <JCHEM_REFRACTIVITY>
123.80519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonylglycitin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039323
     RDKit          3D
6''-O-Malonylglycitin
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.8040    2.1994    2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.4828    1.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.8507    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.9350    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.3285    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.3822    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    1.0136    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.2535   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -0.2116   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.9733   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072    1.0177   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -0.1351   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421   -0.1383   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -1.3014   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -1.3738   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.9302   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.9766   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.3770   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.4585   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.1534   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.0288   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4529   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6567   -0.6883    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.2948    0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6707   -1.4750    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -1.3235    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.1774    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599   -1.1677   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.0166    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5936   -0.8719    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7157   -0.7229    1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5894   -0.8908   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -0.0530   -0.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4610    1.0233   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.3813   -1.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6261   -0.6938   -2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.3321   -1.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569    2.2263   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.9617    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    2.7861    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    1.5434    3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    1.4898    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    1.9032   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.9670    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071    0.7145    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592   -2.2072   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681   -2.2736   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.4372   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.0122   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    1.0527    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    0.5748    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -2.3367    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.8840    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4468   -1.8417    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2089   -0.0450    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5502   -1.7863   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.9099   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    1.5948   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    0.8394   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -1.5569   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8192   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.0748   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 20  3  1  0
 37 22  1  0
 18  5  2  0
 15  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  1
 24 51  1  1
 25 52  1  0
 25 53  1  0
 29 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 35 59  1  6
 36 60  1  0
 37 61  1  6
 38 62  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       2.755 -12.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.421 -13.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.421 -15.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.755 -16.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.089 -15.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.089 -13.733   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.422 -12.963   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.422 -16.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.756 -15.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.756 -13.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090 -16.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.423 -15.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090 -17.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.423 -18.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.757 -17.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.757 -16.043   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.422 -17.583   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.091 -18.353   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.088 -16.043   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.088 -17.583   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.421 -10.653   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.421  -9.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.087  -8.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.246  -9.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.246 -10.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.087 -11.423   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.087 -12.963   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.580 -11.423   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.580  -8.343   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.087  -6.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.755  -8.343   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.422  -2.183   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.422  -3.723   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.089  -4.493   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.089  -6.033   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.755  -6.803   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.756  -4.493   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.422  -6.803   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   12                                                       
CONECT   17    8                                                            
CONECT   18   15                                                            
CONECT   19    3   20                                                       
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26    2                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   36                                                       
CONECT   32   33                                                            
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   31   35                                                       
CONECT   37   33                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0039323
HETATM    1  C1  UNL     1       0.804   2.199   2.691  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.262   1.483   1.599  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.116   0.851   0.709  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.509   0.935   0.910  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.405   0.328   0.060  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.772   0.382   0.214  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.239   1.014   1.175  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.633  -0.253  -0.681  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.083  -0.212  -0.541  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.728   0.973  -0.252  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.107   1.018  -0.117  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.856  -0.135  -0.272  1.00  0.00           C  
HETATM   13  O3  UNL     1      11.242  -0.138  -0.145  1.00  0.00           O  
HETATM   14  C11 UNL     1       9.178  -1.301  -0.560  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.825  -1.374  -0.698  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.026  -0.930  -1.718  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.732  -0.977  -1.857  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.908  -0.377  -1.013  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.559  -0.458  -1.208  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.614   0.153  -0.352  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.707   0.029  -0.609  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.873   0.453  -0.044  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.657  -0.688   0.223  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.027  -0.295   0.385  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.671  -1.475   1.035  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.958  -1.323   1.421  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.169  -1.177   0.908  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.360  -1.168  -0.314  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.366  -1.017   1.796  1.00  0.00           C  
HETATM   30  C22 UNL     1      -9.594  -0.872   0.997  1.00  0.00           C  
HETATM   31  O9  UNL     1     -10.716  -0.723   1.540  1.00  0.00           O  
HETATM   32  O10 UNL     1      -9.589  -0.891  -0.405  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.585  -0.053  -0.998  1.00  0.00           C  
HETATM   34  O11 UNL     1      -5.461   1.023  -0.943  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.413   0.381  -1.917  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.626  -0.694  -2.259  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.589   1.332  -1.071  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.457   2.226  -0.471  1.00  0.00           O  
HETATM   39  H1  UNL     1       1.530   2.962   2.303  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.009   2.786   3.187  1.00  0.00           H  
HETATM   41  H3  UNL     1       1.319   1.543   3.425  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.878   1.490   1.752  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.159   1.903  -0.124  1.00  0.00           H  
HETATM   44  H6  UNL     1       9.599   1.967   0.112  1.00  0.00           H  
HETATM   45  H7  UNL     1      11.707   0.714   0.063  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.759  -2.207  -0.682  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.268  -2.274  -0.923  1.00  0.00           H  
HETATM   48  H10 UNL     1       5.658  -1.437  -2.435  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.153  -1.012  -2.051  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.762   1.053   0.854  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.105   0.575   1.052  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.611  -2.337   0.262  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.017  -1.884   1.865  1.00  0.00           H  
HETATM   54  H16 UNL     1      -8.447  -1.842   2.511  1.00  0.00           H  
HETATM   55  H17 UNL     1      -8.209  -0.045   2.329  1.00  0.00           H  
HETATM   56  H18 UNL     1      -9.550  -1.786  -0.854  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.072  -0.910  -1.440  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.439   1.595  -1.746  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.818   0.839  -2.821  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.925  -1.557  -1.931  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.821   1.819  -1.686  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.028   3.075  -0.243  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   42
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   15   46
CONECT   15   47
CONECT   16   17   48
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   49
CONECT   20   21
CONECT   21   22
CONECT   22   23   37   50
CONECT   23   24
CONECT   24   25   33   51
CONECT   25   26   52   53
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   54   55
CONECT   30   31   31   32
CONECT   32   56
CONECT   33   34   35   57
CONECT   34   58
CONECT   35   36   37   59
CONECT   36   60
CONECT   37   38   61
CONECT   38   62
END

HMDB0039323
     RDKit          3D
6''-O-Malonylglycitin
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.8040    2.1994    2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.4828    1.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.8507    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.9350    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.3285    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.3822    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    1.0136    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.2535   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -0.2116   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.9733   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072    1.0177   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -0.1351   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421   -0.1383   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -1.3014   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -1.3738   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.9302   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.9766   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.3770   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.4585   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.1534   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.0288   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4529   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6567   -0.6883    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.2948    0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6707   -1.4750    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -1.3235    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.1774    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599   -1.1677   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.0166    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5936   -0.8719    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7157   -0.7229    1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5894   -0.8908   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -0.0530   -0.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4610    1.0233   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.3813   -1.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6261   -0.6938   -2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.3321   -1.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569    2.2263   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.9617    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    2.7861    3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    1.5434    3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    1.4898    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    1.9032   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.9670    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071    0.7145    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592   -2.2072   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681   -2.2736   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.4372   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.0122   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    1.0527    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    0.5748    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -2.3367    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.8840    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4468   -1.8417    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2089   -0.0450    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5502   -1.7863   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.9099   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    1.5948   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    0.8394   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -1.5569   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8192   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    3.0748   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 20  3  1  0
 37 22  1  0
 18  5  2  0
 15  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  1
 24 51  1  1
 25 52  1  0
 25 53  1  0
 29 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 35 59  1  6
 36 60  1  0
 37 61  1  6
 38 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6''-O-Malonylglycitin	ChEBI

Chemical Formula

C₂₅H₂₄O₁₃

Average Molecular Weight

532.4503

Monoisotopic Molecular Weight

532.121690854

IUPAC Name

3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

Traditional Name

malonylglycitin

CAS Registry Number

137705-39-6

SMILES

COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1

InChI Key

OWMHCYFEIJPHFB-GOZZSVHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Oxane
Benzenoid
Monosaccharide
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039323)
Cytoplasm (HMDB: HMDB0039323)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039323)

Source

Exogenous

Food

Food (HMDB: HMDB0039323)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039323)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 °C	Not Available
Boiling Point	863.21 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1133 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.475 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.81 m³·mol⁻¹	ChemAxon
Polarizability	51.41 Å³	ChemAxon
Number of Rings	4	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]+	220.952	31661259
DarkChem	[M-H]-	215.236	31661259
DeepCCS	[M+H]+	206.996	30932474
DeepCCS	[M-H]-	204.895	30932474
DeepCCS	[M-2H]-	238.134	30932474
DeepCCS	[M+Na]+	212.749	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	219.7	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	214.6	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O	6244.5	Standard polar	33892256
6''-O-Malonylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O	4084.4	Standard non polar	33892256
6''-O-Malonylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O	5023.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonylglycitin,1TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4544.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4504.7	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4540.8	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4510.7	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4543.0	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4400.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4426.3	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4441.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4408.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4441.0	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4394.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4357.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4395.3	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4430.5	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4445.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4348.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4411.6	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4325.5	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4340.5	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4366.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4372.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4354.6	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4317.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4328.5	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4308.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,4TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4322.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,4TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4311.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,4TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4304.8	Semi standard non polar	33892256
6''-O-Malonylglycitin,4TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4368.0	Semi standard non polar	33892256
6''-O-Malonylglycitin,4TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4302.8	Semi standard non polar	33892256
6''-O-Malonylglycitin,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4314.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4814.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4795.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4789.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4758.8	Semi standard non polar	33892256
6''-O-Malonylglycitin,1TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4795.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4950.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4877.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4945.0	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4932.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4937.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4905.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4879.2	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4901.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4876.6	Semi standard non polar	33892256
6''-O-Malonylglycitin,2TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4884.6	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5094.7	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	5016.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5080.6	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5096.5	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5088.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5096.4	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	5074.1	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	5017.9	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	5028.8	Semi standard non polar	33892256
6''-O-Malonylglycitin,3TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	5005.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9332350000-01a7a9fecf3203382f8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (2 TMS) - 70eV, Positive	splash10-08mr-7232319000-99c7f66fd1dc7b83afe8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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 - 6''-O-Malonylglycitin 10V, Positive-QTOF	splash10-000i-3090560000-072ac0e6a71431315360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Positive-QTOF	splash10-000i-1090100000-271fa9bef80c1fbecf01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Positive-QTOF	splash10-00kr-2290000000-20e77cee693f9fe09066	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Negative-QTOF	splash10-001i-9760560000-1f8a255331c5a40aaec0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Negative-QTOF	splash10-0f89-7590310000-2c356520bdc77a3ac933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Negative-QTOF	splash10-0fsi-4290000000-ed280f88f22345ed1f83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Negative-QTOF	splash10-055k-1020910000-31f48933da1f928a0654	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Negative-QTOF	splash10-057l-5140900000-b4fbab78f9e9fba36f1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Negative-QTOF	splash10-00kf-9180010000-af4d4cabf25497d04fcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 10V, Positive-QTOF	splash10-000i-0090030000-46d3d8b3f298dafa8f1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 20V, Positive-QTOF	splash10-000i-0191000000-29c4e4e77011cec41fa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylglycitin 40V, Positive-QTOF	splash10-000l-9572000000-ffaf2617d866d7beba2a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

408

FooDB ID

FDB018876

KNApSAcK ID

Not Available

Chemspider ID

30777345

KEGG Compound ID

C16197

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724657

PDB ID

Not Available

ChEBI ID

80374

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681071

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 6''-O-Malonylglycitin (HMDB0039323)

MOL for HMDB0039323 (6''-O-Malonylglycitin)

3D MOL for HMDB0039323 (6''-O-Malonylglycitin)

3D SDF for HMDB0039323 (6''-O-Malonylglycitin)

3D-SDF for HMDB0039323 (6''-O-Malonylglycitin)

PDB for HMDB0039323 (6''-O-Malonylglycitin)

3D PDB for HMDB0039323 (6''-O-Malonylglycitin)

SMILES for HMDB0039323 (6''-O-Malonylglycitin)

INCHI for HMDB0039323 (6''-O-Malonylglycitin)

Structure for HMDB0039323 (6''-O-Malonylglycitin)

3D Structure for HMDB0039323 (6''-O-Malonylglycitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra