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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:11 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029877

Secondary Accession Numbers

HMDB29877

Metabolite Identification

Common Name

Myricetin 3-(3'',4''-diacetylrhamnoside)

Description

Myricetin 3-(3'',4''-diacetylrhamnoside) 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. Based on a literature review very few articles have been published on Myricetin 3-(3'',4''-diacetylrhamnoside).

Structure

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

  Mrv0541 02241209382D          

 39 42  0  0  0  0            999 V2000
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    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8570   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1424    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
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  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0029877
     RDKit          3D
Myricetin 3-(3'',4''-diacetylrhamnoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.8536    1.0418    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    1.3918    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.5160   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2334    0.7926   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.8384    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9921    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4825    0.2203   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.2368   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9555    1.4311    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0884    3.6966    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1418   -3.1591   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 17 18  1  0
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 31 32  2  0
  9 33  1  0
 33 34  1  0
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 38 63  1  0
M  END

  Mrv0541 02241209382D          

 39 42  0  0  0  0            999 V2000
    0.7132   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4278   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8555   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0029877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3

> <INCHI_KEY>
HIVURPVQOPPNFN-UHFFFAOYSA-N

> <FORMULA>
C25H24O14

> <MOLECULAR_WEIGHT>
548.4497

> <EXACT_MASS>
548.116605476

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1779338789045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.4807601696666672

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077441754872993

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092744249556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.969602256786499

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
128.01569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029877
     RDKit          3D
Myricetin 3-(3'',4''-diacetylrhamnoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.8536    1.0418    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    1.3918    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.5160   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    0.5161    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.7926   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.8384    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9921    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.1478    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.2203   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.2368   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.6836   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.0114    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.4311    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    2.3437    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    3.6966    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    4.5600   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    4.0988    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    5.4433    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.2102    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    3.7056    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.9204    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -0.6141    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.8690    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.4177    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -3.7416    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276   -4.2653    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -4.5222   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -4.0010   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -4.8526   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.6639   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -2.0719   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.7713   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.8214   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.7862   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.1264   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -1.1501   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.2882   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -2.3091   -3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.4625   -3.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -0.0257    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    1.6421    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.2951    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.8425   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.1150    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.8787    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.9789    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.9715    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8007   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.0383   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    5.5223    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    5.7324    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    3.0390    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    1.2049    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464   -1.7790    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -4.6393    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -5.5779   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -4.7571   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.2908   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.6539   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.4593   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.8714   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   -2.7597   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -3.1591   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35  5  1  0
 31 11  1  0
 21 13  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
 14 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 38 61  1  0
 38 62  1  0
 38 63  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  O   UNK     0       1.331  -0.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   0.771   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.334  -3.849   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.331  -3.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.665  -3.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.999  -3.846   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.330  -3.077   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.665  -1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999  -0.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.333  -1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.333  -3.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.999  -3.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.665  -3.077   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.999   0.771   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.330  -6.155   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.999  -5.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.665  -6.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.331  -5.386   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.665  -7.694   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.664  -3.846   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.331   0.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.665   1.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.665   3.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.331   3.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   3.079   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   1.538   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   3.849   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.331   5.386   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.999   3.849   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.999   0.771   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.330   3.077   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.330   1.538   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.664   3.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.665   6.158   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.665   7.694   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.999   5.388   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3                                                            
CONECT    5    6   16                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9                                                            
CONECT   11    3   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16    5   11   15                                                  
CONECT   17   12                                                            
CONECT   18   19                                                            
CONECT   19    9   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21    7   20                                                       
CONECT   22   20                                                            
CONECT   23   14                                                            
CONECT   24    1   25   29                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   24   28                                                       
CONECT   30   28                                                            
CONECT   31   27   37                                                       
CONECT   32   26   34                                                       
CONECT   33   25                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0029877
HETATM    1  C1  UNL     1       6.854   1.042   1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.551   1.392   0.383  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.383   2.516  -0.162  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.484   0.516   0.345  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.233   0.793  -0.258  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.104   0.838   0.735  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.350   1.992   1.741  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.945   1.148   0.098  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.482   0.220  -0.833  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.701  -0.237  -0.545  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.866  -0.684  -0.273  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.929   0.011   0.221  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.956   1.431   0.537  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.089   2.344   0.036  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.088   3.697   0.423  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.164   4.560  -0.143  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.015   4.099   1.350  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.010   5.443   1.732  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.929   3.210   1.897  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.828   3.706   2.824  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.878   1.920   1.485  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.095  -0.614   0.465  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.329  -1.869   0.271  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.575  -2.418   0.556  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.847  -3.742   0.356  1.00  0.00           C  
HETATM   26  O9  UNL     1      -7.128  -4.265   0.656  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.851  -4.522  -0.137  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.586  -4.001  -0.434  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.657  -4.853  -0.921  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.308  -2.664  -0.233  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.102  -2.072  -0.496  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.166  -2.771  -0.951  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.568  -0.821  -1.124  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.650  -1.786  -0.171  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.886  -0.126  -1.364  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.865  -1.150  -1.593  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.553  -1.288  -2.791  1.00  0.00           C  
HETATM   38  C25 UNL     1       5.566  -2.309  -3.084  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.277  -0.463  -3.701  1.00  0.00           O  
HETATM   40  H1  UNL     1       7.090  -0.026   0.954  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.687   1.642   0.656  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.754   1.295   2.132  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.327   1.842  -0.679  1.00  0.00           H  
HETATM   44  H5  UNL     1       2.098  -0.115   1.320  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.678   1.879   2.622  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.095   2.979   1.269  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.386   1.971   2.109  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.450   0.801  -1.833  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.408   2.038  -0.723  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.165   5.522   0.133  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.695   5.732   2.416  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.509   3.039   3.229  1.00  0.00           H  
HETATM   53  H14 UNL     1      -4.582   1.205   1.900  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.346  -1.779   0.947  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.352  -4.639   1.572  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.045  -5.578  -0.303  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.759  -4.757  -1.186  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.272  -1.291  -2.088  1.00  0.00           H  
HETATM   59  H20 UNL     1       1.977  -2.654  -0.461  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.855   0.459  -2.332  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.363  -1.871  -3.709  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.033  -2.760  -2.183  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.142  -3.159  -3.694  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   43
CONECT    6    7    8   44
CONECT    7   45   46   47
CONECT    8    9
CONECT    9   10   33   48
CONECT   10   11
CONECT   11   12   12   31
CONECT   12   13   22
CONECT   13   14   14   21
CONECT   14   15   49
CONECT   15   16   17   17
CONECT   16   50
CONECT   17   18   19
CONECT   18   51
CONECT   19   20   21   21
CONECT   20   52
CONECT   21   53
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   54
CONECT   25   26   27   27
CONECT   26   55
CONECT   27   28   56
CONECT   28   29   30   30
CONECT   29   57
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   35   58
CONECT   34   59
CONECT   35   36   60
CONECT   36   37
CONECT   37   38   39   39
CONECT   38   61   62   63
END

HMDB0029877
     RDKit          3D
Myricetin 3-(3'',4''-diacetylrhamnoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.8536    1.0418    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    1.3918    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.5160   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    0.5161    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.7926   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.8384    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9921    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.1478    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.2203   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.2368   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.6836   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.0114    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.4311    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    2.3437    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    3.6966    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    4.5600   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    4.0988    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    5.4433    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.2102    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    3.7056    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.9204    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -0.6141    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.8690    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.4177    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -3.7416    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276   -4.2653    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -4.5222   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -4.0010   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -4.8526   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.6639   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -2.0719   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.7713   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.8214   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.7862   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.1264   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -1.1501   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.2882   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -2.3091   -3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.4625   -3.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -0.0257    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    1.6421    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.2951    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.8425   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.1150    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.8787    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.9789    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.9715    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8007   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.0383   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    5.5223    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    5.7324    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    3.0390    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    1.2049    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464   -1.7790    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -4.6393    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -5.5779   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -4.7571   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.2908   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.6539   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.4593   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.8714   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   -2.7597   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -3.1591   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35  5  1  0
 31 11  1  0
 21 13  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
 14 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 38 61  1  0
 38 62  1  0
 38 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(3,4-Di-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
3-(Acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetic acid	HMDB

Chemical Formula

C₂₅H₂₄O₁₄

Average Molecular Weight

548.4497

Monoisotopic Molecular Weight

548.116605476

IUPAC Name

3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

Traditional Name

3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

CAS Registry Number

184533-13-9

SMILES

CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3

InChI Key

HIVURPVQOPPNFN-UHFFFAOYSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029877)
Cell membrane (HMDB: HMDB0029877)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029877)

Source

Endogenous

Endogenous (HMDB: HMDB0029877)

Plant

Plant (HMDB: HMDB0029877)

Exogenous

Food

Food (HMDB: HMDB0029877)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029877)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.94 g/L	ALOGPS
logP	2.99	ALOGPS
logP	1.48	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.02 m³·mol⁻¹	ChemAxon
Polarizability	51.18 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
DeepCCS	[M+H]+	211.139	30932474
DeepCCS	[M-H]-	208.744	30932474
DeepCCS	[M-2H]-	241.974	30932474
DeepCCS	[M+Na]+	216.898	30932474
AllCCS	[M+H]+	221.3	32859911
AllCCS	[M+H-H2O]+	219.6	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	222.3	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-(3'',4''-diacetylrhamnoside)	CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O	6649.2	Standard polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside)	CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O	4265.3	Standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside)	CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O	4727.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4363.7	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4395.3	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4324.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4286.7	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4402.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4197.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4259.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4243.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4211.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4258.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4302.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4226.7	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4242.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4335.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4219.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4188.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4105.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4204.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4194.1	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4143.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4193.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4171.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4092.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4120.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4170.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4208.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4154.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4238.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4154.3	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4138.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4050.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4118.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4139.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4151.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4077.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4135.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4072.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4093.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4150.8	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4101.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),4TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4121.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4578.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4607.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4545.3	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4556.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),1TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4628.1	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4608.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4659.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4671.1	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4654.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4634.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4684.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4638.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4684.1	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4715.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4641.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),2TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4611.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4717.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4740.7	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4788.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4690.7	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4744.5	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4721.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4692.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4693.2	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4705.6	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4809.8	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4759.9	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4763.0	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4759.4	Semi standard non polar	33892256
Myricetin 3-(3'',4''-diacetylrhamnoside),3TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4731.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-6521910000-498a84acb83e872a6a3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (2 TMS) - 70eV, Positive	splash10-003r-3320009000-842905657f5779d02fea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS ("Myricetin 3-(3'',4''-diacetylrhamnoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	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 - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Positive-QTOF	splash10-014i-0009360000-b37b82a31dcdd3608a71	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Positive-QTOF	splash10-014i-0109010000-130f76d8d43815f82728	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Positive-QTOF	splash10-0uy0-0829100000-710cd382eb46cb97975c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Negative-QTOF	splash10-05mk-2324190000-6eabec9405f437978eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Negative-QTOF	splash10-066r-4139320000-f13b5ab7f6e5fe18587b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Negative-QTOF	splash10-0a4i-9454000000-d305c59097dd11cfd706	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Positive-QTOF	splash10-0002-0000090000-0f8c9ee9b6ebb9e94e62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Positive-QTOF	splash10-0002-0000090000-d24e59a28d2e8ccf01d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Positive-QTOF	splash10-0udj-1901040000-3128d1d4faad4b06534d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 10V, Negative-QTOF	splash10-0002-0000090000-f3a9bee872d6df5531ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 20V, Negative-QTOF	splash10-0f6t-0300090000-534eb4c66522f8f8f13a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-(3'',4''-diacetylrhamnoside) 40V, Negative-QTOF	splash10-0udl-1910020000-052464325b41907357f5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001107

KNApSAcK ID

C00013976

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Myricetin 3-(3'',4''-diacetylrhamnoside) (HMDB0029877)

MOL for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

3D MOL for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

3D SDF for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

3D-SDF for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

PDB for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

3D PDB for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

SMILES for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

INCHI for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

Structure for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

3D Structure for HMDB0029877 (Myricetin 3-(3'',4''-diacetylrhamnoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra