LMPK12070114
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.9845   -4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872   -5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423   -5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948   -5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6923   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374   -3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   -5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4026   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4000   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7575   -6.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3198   -7.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3002   -7.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -6.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1172   -5.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538   -6.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3022   -4.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9211   -8.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -9.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5620   -9.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238  -10.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -8.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4857   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 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 13  1  0  0  0  0
 18  1  1  0  0  0  0
  7 19  1  6  0  0  0
  8 20  1  6  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0     0  0
 26 27  1  0     0  0
M  END
> <LM_ID>
LMPK12070114

> <COMMON_NAME>
Cristacarpin

> <SYSTEMATIC_NAME>
(6aS)-10-(3-Methyl-2-butenyl)-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3,6aalpha(11aalphaH)-diol

> <FORMULA>
C21H22O5

> <MASS>
354.15

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Pterocarpans [PK1207]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Erythrabyssin I

> <INCHI_KEY>
ZHPYEBFYLDGZKF-LEWJYISDSA-N

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

> <SMILES>
C1(O)=CC2OC[C@@]3(O)C4C=CC(OC)=C(C/C=C(\C)/C)C=4O[C@@]3([H])C=2C=C1

> <KEGG_ID>
C10206

> <HMDB_ID>
-

> <CHEBI_ID>
3917

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
126540

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 49817

> <CITATION>
-

$$$$