LMST02030343
  LIPID_MAPS_STRUCTURE_DATABASE

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4317   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317  -10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3020  -10.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725  -10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3020   -8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429  -10.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133  -10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133   -9.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429   -8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -8.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9134   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247   -8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   -7.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -6.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133   -8.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326   -9.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993   -9.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613  -10.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3953   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544   -6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7884   -5.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  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
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 11 15  1  0     0  0
  5 18  1  1     0  0
 12 19  1  1     0  0
  9 20  1  1     0  0
 10 21  1  6     0  0
 11 22  1  6     0  0
  2 23  2  0     0  0
 16 24  2  0     0  0
 17 25  2  0     0  0
 25 26  1  0     0  0
M  END
> <LM_ID>
LMST02030343

> <COMMON_NAME>
E-Guggulsterone

> <SYSTEMATIC_NAME>
E-Pregna-4,17(20)-diene-3,16-dione

> <FORMULA>
C21H28O2

> <MASS>
312.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WDXRGPWQVHZTQJ-AUKWTSKRSA-N

> <INCHI>
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1

> <SMILES>
C1C(=O)C=C2CC[C@@]3([H])[C@]4([H])CC(=O)/C(=C/C)/[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
180961

> <ABBREVIATION>
ST 21:4;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6439929

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2067815

> <CITATION>
-

$$$$