LMPK12140144
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.3253    8.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167    9.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294    7.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258    6.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    8.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0132    6.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9046    7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8999    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0041    9.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7177    9.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134    8.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5050    9.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011   10.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137   10.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0145    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258    5.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    8.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290    6.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    6.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    7.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389    8.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861    8.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    7.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    7.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    8.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
  1 19  1  0  0  0  0
 24 30  1  0     0  0
 29 23  1  0     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  1     0  0
 25 19  1  1     0  0
 26 20  1  6     0  0
 27 21  1  1     0  0
 28 22  1  6     0  0
M  END
> <LM_ID>
LMPK12140144

> <COMMON_NAME>
Pinocembroside

> <SYSTEMATIC_NAME>
Pinocembrin 7-O-beta-D-glucoside

> <FORMULA>
C21H22O9

> <MASS>
418.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavanones [PK1214]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(2S)-7-O-beta-D-glucopyranosyl-5-hydroxyflavanone

> <INCHI_KEY>
GPGFGFUBECSNTG-SFTVRKLSSA-N

> <INCHI>
InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,18+,19-,20+,21+/m0/s1

> <SMILES>
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
46881227

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 49827

> <CITATION>
-

$$$$