LMST02010026
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0     0  0            999 V2000
    8.2437    8.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628    7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    8.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    8.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5295    8.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5295    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    9.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675   10.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9864    7.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
  3 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 21  1  6  0  0  0
 14 22  1  6  0  0  0
M  END
> <LM_ID>
LMST02010026

> <COMMON_NAME>
Equilin

> <SYSTEMATIC_NAME>
3-hydroxy-estra-1,3,5(10),7tetraen-17-one

> <FORMULA>
C18H20O2

> <MASS>
268.15

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WKRLQDKEXYKHJB-HFTRVMKXSA-N

> <INCHI>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

> <SMILES>
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3=CCC=2C=C(O)C=1

> <KEGG_ID>
C14392

> <HMDB_ID>
-

> <CHEBI_ID>
42309

> <ABBREVIATION>
ST 18:5;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
223368

> <LIPIDBANK_ID>
SST0011

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9796

> <CITATION>
14803438

$$$$