LMPK12070117
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0  0  0  0            999 V2000
   10.3183   -5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3183   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579   -7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9976   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9976   -5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579   -5.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373   -7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769   -5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373   -5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   -7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   -8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3121   -8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3121   -7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4141   -6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462   -8.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1518   -8.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   -6.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4786   -7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4786   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -8.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -9.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4786   -5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3157   -7.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879   -5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  8 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  7 17  1  0     0  0
  1  2  1  0     0  0
 12 17  1  0     0  0
 14 18  1  0     0  0
  8 19  1  6     0  0
  2 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 22 24  1  0     0  0
  1 25  1  0     0  0
  7 26  1  6     0  0
 25 27  1  0     0  0
M  END
> <LM_ID>
LMPK12070117

> <COMMON_NAME>
Glyceollin IV

> <SYSTEMATIC_NAME>
6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpan

> <FORMULA>
C21H22O5

> <MASS>
354.15

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Pterocarpans [PK1207]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(6aS,11aS)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6a,9(11aH)-diol

> <INCHI_KEY>
WOKIXZBYDPTMJD-LEWJYISDSA-N

> <INCHI>
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1

> <SMILES>
C1(OC)C(C/C=C(\C)/C)=CC2[C@]3([H])OC4=CC(O)=CC=C4[C@]3(O)COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034264

> <CHEBI_ID>
133347

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
92470518

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3847

> <CITATION>
-

$$$$