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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:14 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039489

Secondary Accession Numbers

HMDB39489

Metabolite Identification

Common Name

6''-O-Acetylglycitin

Description

6''-O-Acetylglycitin, also known as glycitin 6''-O-acetate, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-O-Acetylglycitin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), other soy product, and soy milk and in a lower concentration in tofu, soy yogurt, and miso. 6''-O-Acetylglycitin has also been detected, but not quantified in, pulses. This could make 6''-O-acetylglycitin a potential biomarker for the consumption of these foods. 6''-O-Acetylglycitin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 6''-O-Acetylglycitin.

Structure

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

  Mrv0541 02241219112D          

 35 38  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
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0482   -9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -9.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -9.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6677   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0468   -3.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4758   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

HMDB0039489
     RDKit          3D
6''-O-Acetylglycitin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.2780    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9937    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2705   -0.0735    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -0.3104    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    0.2806   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.4019   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    1.0520    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.1837    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3626    0.6539    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256    0.8004    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4482   -0.1306   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.5326   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.4359   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0963   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.0033   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.3633   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.4518   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.5752   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.5927   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    0.4561   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1519    1.7714   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    1.5860    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1471    0.8194   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.2081   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.8785    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  5  2  0
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 30 54  1  6
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 32 56  1  1
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 34 58  1  6
 35 59  1  0
M  END

  Mrv0541 02241219112D          

 35 38  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
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
> <DATABASE_ID>
HMDB0039489

> <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(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

> <INCHI_KEY>
DUBPGEJGGVZKDD-PFKOEMKTSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.4408

> <EXACT_MASS>
488.13186161

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49546787877854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(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]methyl acetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.7458237626666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201805969901248

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962557619842922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102835136934

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
117.46109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039489
     RDKit          3D
6''-O-Acetylglycitin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.2780    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9937    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.6346    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.5297    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -0.1760    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.0735    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -0.3104    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    0.2806   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.4019   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    1.0520    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.1837    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3626    0.6539    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256    0.8004    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.0018   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -0.1306   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.5326   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.4359   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0963   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.0033   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.3633   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.4518   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.5752   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.5927   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    0.4561   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1519    1.7714   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    1.5860    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    2.6167   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    2.4893    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    3.7008   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.6238   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4147   -0.7728   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.9016   -0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9402   -2.9756   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.6564   -1.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2639   -2.8465   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.5890    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.1303    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.3413    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.7309    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    1.4626    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.6987    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4318    0.4605   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -0.4186   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0003   -0.6365   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8194   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.2081   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.8785    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.1565    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.5997    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9885   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007    1.7298    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    2.1992   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0705    3.4524    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.4068   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -1.7297   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.0725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -3.7592   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2321   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -3.2055   -1.9981 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  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 20  3  1  0
 34 22  1  0
 18  5  2  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 22 47  1  1
 24 48  1  1
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  1
 33 57  1  0
 34 58  1  6
 35 59  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  C   UNK     0       4.089  -4.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.089  -6.033   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.755  -6.803   0.000  0.00  0.00           O+0
HETATM   35  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   34                                                       
CONECT   32   33                                                            
CONECT   33   32   34   35                                                  
CONECT   34   31   33                                                       
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039489
HETATM    1  C1  UNL     1      -0.257  -1.278   3.596  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.169  -0.994   2.301  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.696  -0.635   1.265  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.047  -0.530   1.426  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.905  -0.176   0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.270  -0.073   0.588  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.759  -0.310   1.716  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.134   0.281  -0.427  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.577   0.402  -0.284  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.140   1.052   0.795  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.503   1.184   0.958  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.363   0.654   0.021  1.00  0.00           C  
HETATM   13  O3  UNL     1     -10.726   0.800   0.209  1.00  0.00           O  
HETATM   14  C11 UNL     1      -8.811   0.002  -1.062  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.448  -0.131  -1.226  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.554   0.533  -1.653  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.251   0.436  -1.827  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.428   0.096  -0.852  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.076  -0.003  -1.035  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.173  -0.363  -0.013  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.101  -0.452  -0.204  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.388  -0.575  -0.266  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.117   0.593  -0.650  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.419   0.456  -0.202  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.152   1.771  -0.453  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.481   1.586   0.023  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.403   2.617  -0.066  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.813   2.489   0.414  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.988   3.701  -0.587  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.150  -0.624  -0.999  1.00  0.00           C  
HETATM   31  O9  UNL     1       6.415  -0.773  -0.486  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.381  -1.902  -0.781  1.00  0.00           C  
HETATM   33  O10 UNL     1       4.940  -2.976  -1.453  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.946  -1.656  -1.195  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.264  -2.846  -1.078  1.00  0.00           O  
HETATM   36  H1  UNL     1      -1.067  -0.589   3.943  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.603  -1.130   4.300  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.550  -2.341   3.704  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.491  -0.731   2.398  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.450   1.463   1.522  1.00  0.00           H  
HETATM   41  H6  UNL     1      -8.902   1.699   1.815  1.00  0.00           H  
HETATM   42  H7  UNL     1     -11.432   0.461  -0.399  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.482  -0.419  -1.807  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.000  -0.637  -2.066  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.147   0.819  -2.520  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.683   0.208  -2.024  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.823  -0.878   0.750  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.477   0.156   0.855  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.641   2.600   0.062  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.179   1.988  -1.530  1.00  0.00           H  
HETATM   51  H16 UNL     1       8.801   1.730   1.224  1.00  0.00           H  
HETATM   52  H17 UNL     1       9.499   2.199  -0.390  1.00  0.00           H  
HETATM   53  H18 UNL     1       9.070   3.452   0.900  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.135  -0.407  -2.083  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.666  -1.730  -0.443  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.355  -2.072   0.325  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.922  -3.759  -0.855  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.955  -1.232  -2.212  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.070  -3.205  -1.998  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   39
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   22
CONECT   22   23   34   47
CONECT   23   24
CONECT   24   25   30   48
CONECT   25   26   49   50
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   51   52   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   34   56
CONECT   33   57
CONECT   34   35   58
CONECT   35   59
END

HMDB0039489
     RDKit          3D
6''-O-Acetylglycitin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.2780    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9937    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.6346    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.5297    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -0.1760    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.0735    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -0.3104    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    0.2806   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.4019   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    1.0520    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.1837    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3626    0.6539    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256    0.8004    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.0018   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -0.1306   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.5326   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.4359   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0963   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.0033   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.3633   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.4518   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.5752   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.5927   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    0.4561   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1519    1.7714   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    1.5860    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    2.6167   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    2.4893    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    3.7008   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.6238   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4147   -0.7728   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.9016   -0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9402   -2.9756   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.6564   -1.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2639   -2.8465   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.5890    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.1303    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.3413    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.7309    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    1.4626    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.6987    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4318    0.4605   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -0.4186   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0003   -0.6365   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8194   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.2081   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.8785    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.1565    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.5997    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9885   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007    1.7298    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    2.1992   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0705    3.4524    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.4068   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -1.7297   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.0725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -3.7592   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2321   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -3.2055   -1.9981 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  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 20  3  1  0
 34 22  1  0
 18  5  2  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 22 47  1  1
 24 48  1  1
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  1
 33 57  1  0
 34 58  1  6
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)	ChEBI
Acetylglycitin	ChEBI
Glycitein 6''-O-acetylglucoside	ChEBI
Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)	ChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside	ChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucoside	ChEBI
Glycitin 6''-O-acetate	ChEBI
Glycitein 7-(6-O-acetyl-b-D-glucopyranoside)	Generator
Glycitein 7-(6-O-acetyl-β-D-glucopyranoside)	Generator
Glycitein 7-O-b-D-(6''-O-acetyl)glucopyranoside	Generator
Glycitein 7-O-β-D-(6''-O-acetyl)glucopyranoside	Generator
Glycitein 7-O-b-D-(6''-O-acetyl)glucoside	Generator
Glycitein 7-O-β-D-(6''-O-acetyl)glucoside	Generator
Glycitin 6''-O-acetic acid	Generator
6''-O-Acetylglycitin	ChEBI
Glycitein 7-(6-O-acetyl-b-D-glucoside)	Generator
Glycitein 7-(6-O-acetyl-β-D-glucoside)	Generator

Chemical Formula

C₂₄H₂₄O₁₁

Average Molecular Weight

488.4408

Monoisotopic Molecular Weight

488.13186161

IUPAC Name

[(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]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

134859-96-4

SMILES

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

InChI Identifier

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

InChI Key

DUBPGEJGGVZKDD-PFKOEMKTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
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: HMDB0039489)
Cytoplasm (HMDB: HMDB0039489)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039489)

Source

Exogenous

Exogenous (HMDB: HMDB0039489)

Food

Food (HMDB: HMDB0039489)

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: HMDB0039489)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 157 °C	Not Available
Boiling Point	741.55 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	558.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.953 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.46 m³·mol⁻¹	ChemAxon
Polarizability	48.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	213.793	31661259
DarkChem	[M-H]-	208.412	31661259
DeepCCS	[M+H]+	199.076	30932474
DeepCCS	[M-H]-	197.052	30932474
DeepCCS	[M-2H]-	230.291	30932474
DeepCCS	[M+Na]+	204.817	30932474
AllCCS	[M+H]+	212.7	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.2	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	5592.6	Standard polar	33892256
6''-O-Acetylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	3907.8	Standard non polar	33892256
6''-O-Acetylglycitin	COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	4624.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylglycitin,1TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4101.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4078.3	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4057.2	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4075.7	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4026.9	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4001.6	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4013.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3983.6	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4003.9	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3978.0	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3979.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3991.8	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3965.8	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	3988.5	Semi standard non polar	33892256
6''-O-Acetylglycitin,4TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4001.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4345.0	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4323.2	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4302.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,1TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4322.1	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4509.2	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4487.5	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4510.9	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4437.2	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4466.8	Semi standard non polar	33892256
6''-O-Acetylglycitin,2TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4434.3	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4647.2	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4669.4	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4639.5	Semi standard non polar	33892256
6''-O-Acetylglycitin,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=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	4619.3	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-Acetylglycitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-6323900000-1087024aa60fb94fecc5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylglycitin GC-MS (2 TMS) - 70eV, Positive	splash10-066r-9431048000-e74ad95ef5db8191d834	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylglycitin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-Acetylglycitin 10V, Positive-QTOF	splash10-000i-1080900000-b4cb6f070b27956e627d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Positive-QTOF	splash10-000i-0090100000-2060d8610dbcd0df2e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Positive-QTOF	splash10-014r-2190000000-68f0eddd5ed04ef67654	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Negative-QTOF	splash10-0a5i-9140600000-25c6a64b4fd889c8ed38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Negative-QTOF	splash10-0a59-9070200000-69a3ab4d3fe827ae5c81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Negative-QTOF	splash10-0apl-6090000000-87aed3525c506d814660	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Negative-QTOF	splash10-000i-1030900000-1e38919b0e50521cb147	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Negative-QTOF	splash10-0aor-8172900000-630c979d56ee07dd3e08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Negative-QTOF	splash10-014i-4190100000-670e3b601bdc4250844b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Positive-QTOF	splash10-000i-0090300000-c8daba976d7d508eda27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Positive-QTOF	splash10-000i-0290000000-d19fdd20f3f4cdbe9c62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Positive-QTOF	splash10-001u-6591200000-78ce10efb76851ee0a17	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10228095

PDB ID

Not Available

ChEBI ID

133348

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681041

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-Acetylglycitin (HMDB0039489)

MOL for HMDB0039489 (6''-O-Acetylglycitin)

3D MOL for HMDB0039489 (6''-O-Acetylglycitin)

3D SDF for HMDB0039489 (6''-O-Acetylglycitin)

3D-SDF for HMDB0039489 (6''-O-Acetylglycitin)

PDB for HMDB0039489 (6''-O-Acetylglycitin)

3D PDB for HMDB0039489 (6''-O-Acetylglycitin)

SMILES for HMDB0039489 (6''-O-Acetylglycitin)

INCHI for HMDB0039489 (6''-O-Acetylglycitin)

Structure for HMDB0039489 (6''-O-Acetylglycitin)

3D Structure for HMDB0039489 (6''-O-Acetylglycitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra