LMST02010048
  LIPID_MAPS_STRUCTURE_DATABASE

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.0066    6.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0021    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    7.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    6.8464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7066    7.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7038    6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0978    6.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007    7.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4050    8.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812    8.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    6.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    5.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    6.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7962    8.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    8.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  1  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  6  0  0  0
  6 21  1  6  0  0  0
  1 22  1  1  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
M  END
> <LM_ID>
LMST02010048

> <COMMON_NAME>
16-Oxoestrone

> <SYSTEMATIC_NAME>


> <FORMULA>
C18H20O3

> <MASS>
284.14

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C18 steroids (estrogens) and derivatives [ST0201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ANPHVANSJXDRTP-BSXFFOKHSA-N

> <INCHI>
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1

> <SMILES>
[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)C(=O)C[C@@]21[H]

> <KEGG_ID>
C14441

> <HMDB_ID>
HMDB00372

> <CHEBI_ID>
34166

> <ABBREVIATION>
ST 18:5;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
246876

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$