LMPK12070093
  LIPID_MAPS_STRUCTURE_DATABASE

 29 34  0  0  0  0            999 V2000
    9.7098   -5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098   -6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -4.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   -6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7836   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6774   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6774   -6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7836   -6.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2267   -7.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6591   -8.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   -7.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6591   -6.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -4.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -7.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102   -6.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6358   -7.3145    0.0000 H   0  0  0  0  0  0  0  0  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 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 11  2  0  0  0  0
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  2  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  8 28  1  1     0  0
  7 29  1  1     0  0
M  END
> <LM_ID>
LMPK12070093

> <COMMON_NAME>
Neorautenanol

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H18O6

> <MASS>
366.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Pterocarpans [PK1207]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NMOUYFFKLRGDSS-ODXCJYRJSA-N

> <INCHI>
InChI=1S/C21H18O6/c1-21(2)4-3-10-14(27-21)7-17-18(19(10)22)20-12(8-23-17)11-5-15-16(25-9-24-15)6-13(11)26-20/h3-7,12,20,22H,8-9H2,1-2H3/t12-,20+/m1/s1

> <SMILES>
C12OC(C)(C)C=CC1=C(O)C1[C@@]3([H])OC4=CC5OCOC=5C=C4[C@@]3([H])COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
162921771

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1888375

> <CITATION>
-

$$$$