LMPK12080047
  LIPID_MAPS_STRUCTURE_DATABASE

 26 29  0  0  0  0            999 V2000
   10.0095   -5.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0095   -6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -6.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007   -6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007   -5.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5464   -6.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   -6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   -5.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5464   -4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2377   -6.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2377   -7.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1419   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0460   -7.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0460   -6.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1419   -6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8916   -8.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   -4.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3182   -5.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3182   -6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -6.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -5.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   -8.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -7.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9890   -8.2320    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  1     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
  1  2  1  0     0  0
 14 17  1  0     0  0
  1 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21  2  1  0     0  0
 19 22  1  0     0  0
 19 23  1  0     0  0
 12 24  1  0     0  0
  3 25  1  0     0  0
 25 26  1  0     0  0
M  END
> <LM_ID>
LMPK12080047

> <COMMON_NAME>
Neorauflavane

> <SYSTEMATIC_NAME>
4-[(R)-4,8-Dihydro-5-methoxy-8,8-dimethyl-2H,3H-benzo[1,2-b:5,4-b']dipyran-3-yl]-1,3-benzenediol

> <FORMULA>
C21H22O5

> <MASS>
354.15

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FLKVRTIAGSMQLN-LBPRGKRZSA-N

> <INCHI>
InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1

> <SMILES>
C12OC(C)(C)C=CC1=C(OC)C1C[C@H](C3=CC=C(O)C=C3O)COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101643011

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 167619

> <CITATION>
-

$$$$