LMPK12112957
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   17.6260    8.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7346    9.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7346   10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260   10.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5174   10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5174    9.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8434    8.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520    9.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0606    8.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0606    7.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520    7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8434    7.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695    9.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2781    8.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2781    7.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695    7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3867    9.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7346    7.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4086   10.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260   12.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    7.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   11.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   12.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   10.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    9.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   10.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929   10.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915    9.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962    9.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255   10.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2596   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
 15 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 33 39  1  0     0  0
 38 32  1  0     0  0
 32 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  1     0  0
 34 18  1  1     0  0
 35 29  1  6     0  0
 36 30  1  1     0  0
 37 31  1  6     0  0
 33 24  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112957

> <COMMON_NAME>
Quercetagetin 7-(6''-isobutyrylglucoside)

> <SYSTEMATIC_NAME>


> <FORMULA>
C25H26O14

> <MASS>
550.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
6-Hydroxyquercetin 7-(6''-isobutyrylglucoside)

> <INCHI_KEY>
BOULZLPJBSIUKG-QYBYEJDKSA-N

> <INCHI>
InChI=1S/C25H26O14/c1-8(2)24(35)36-7-14-17(29)20(32)22(34)25(39-14)38-13-6-12-15(18(30)16(13)28)19(31)21(33)23(37-12)9-3-4-10(26)11(27)5-9/h3-6,8,14,17,20,22,25-30,32-34H,7H2,1-2H3/t14-,17-,20+,22-,25-/m1/s1

> <SMILES>
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(C)C)=O)O3)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
100982656

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$