LMPK12113033
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.5596    8.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    7.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    8.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    9.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    7.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673    7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673    8.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402    9.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    9.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371    8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796    9.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   10.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   10.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    6.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2066   10.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8607    9.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0338   10.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5111   10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5563    9.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    7.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    7.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814    8.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   11.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243   12.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 19  1  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 15  1  0  0  0  0
  2 25  1  0  0  0  0
  8 27  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113033

> <COMMON_NAME>
Jaceidin 4'-O-sulfate

> <SYSTEMATIC_NAME>
5,7,4'-Trihydroxy-3,6,3'-trimethoxyflavone 4'-O-sulfate

> <FORMULA>
C18H16O11S

> <MASS>
440.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YFEOXGUEAFLJJM-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H16O11S/c1-25-11-6-8(4-5-10(11)29-30(22,23)24)16-18(27-3)15(21)13-12(28-16)7-9(19)17(26-2)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)

> <SMILES>
C1(O)=CC2OC(C3C=C(OC)C(OS(O)(=O)=O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259879

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1550823

> <CITATION>
-

$$$$