LMST02010004
  LIPID_MAPS_STRUCTURE_DATABASE

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.8076    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    6.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382    6.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    8.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912    7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4606    8.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4606    8.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528    6.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    6.2802    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  1  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
  8 21  1  1  0  0  0
  9 22  1  6  0  0  0
 14 23  1  6  0  0  0
M  END
> <LM_ID>
LMST02010004

> <COMMON_NAME>
Estrone

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

> <FORMULA>
C18H22O2

> <MASS>
270.16

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <INCHI>
InChI=1S/C18H22O2/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,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

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

> <KEGG_ID>
C00468

> <HMDB_ID>
HMDB0000145

> <CHEBI_ID>
17263

> <ABBREVIATION>
ST 18:4;O2

> <CAYMAN_ID>
10006485

> <SWISSLIPIDS_ID>
SLM:000001054

> <PUBCHEM_COMPOUND_ID>
5870

> <LIPIDBANK_ID>
SST0015

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$