LMPK12112444
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.5913   12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   11.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   11.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   11.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   13.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   11.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432   11.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432   12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   13.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   10.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059   13.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   12.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6648   13.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6648   14.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   14.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059   14.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0485   10.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442   14.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   10.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   13.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   15.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442   12.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5524    9.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956    7.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    7.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9396    9.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8718   10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237    9.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    8.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150    8.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4090    6.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321    5.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 32 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  6     0  0
 28 18  1  1     0  0
 29 24  1  6     0  0
 30 25  1  6     0  0
 31 26  1  1     0  0
 26 34  1  0     0  0
 34 35  2  0     0  0
 34 36  1  0     0  0
M  END
> <LM_ID>
LMPK12112444

> <COMMON_NAME>
Myricetin 3-acetylrhamnoside

> <SYSTEMATIC_NAME>
3,5,7,3',4',5'-Hexahydroxyflavone 3-O-(4"-acetyl)-alpha-L-rhamnopyranoside

> <FORMULA>
C23H22O13

> <MASS>
506.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Myricetin 3-O-(4''-acetyl)-alpha-L-rhamnopyranoside

> <INCHI_KEY>
SYFGHPIRFKVZAG-ZPAKKGACSA-N

> <INCHI>
InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3/t7-,18-,19+,20-,23-/m0/s1

> <SMILES>
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44715599

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 38787

> <CITATION>
-

$$$$