LMST05020005
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0     0  0            999 V2000
   12.5210    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6816    9.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    9.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5210    7.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6900   10.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3686   10.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391    9.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732    7.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297    7.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    9.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5377   10.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2164   10.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645   11.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0517   10.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    7.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2123   11.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    7.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    7.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    7.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    8.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    6.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    7.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    9.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732    8.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    8.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  3 27  1  6  0  0  0
M  END
> <LM_ID>
LMST05020005

> <COMMON_NAME>
Estradiol-17beta 3-sulfate

> <SYSTEMATIC_NAME>
estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate

> <FORMULA>
C18H24O5S

> <MASS>
352.13

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

> <INCHI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

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

> <KEGG_ID>
C08357

> <HMDB_ID>
HMDB04448

> <CHEBI_ID>
4866

> <ABBREVIATION>
ST 18:3;O2;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
66416

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Steroids [ST02]

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

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10141

> <CITATION>
1014039

$$$$