LMST05020007
  LIPID_MAPS_STRUCTURE_DATABASE

 29 32  0     0  0            999 V2000
   13.3644    9.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209    8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3686   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0389    9.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6816    9.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209    7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5376   10.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2164   10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3644   11.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   10.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338    8.8078    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
   11.6732    7.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2121   11.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296    7.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    9.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    7.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509    8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468    7.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    9.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    7.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   10.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    7.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    8.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    7.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    8.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    9.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732    8.3233    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
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
  1 27  1  6  0  0  0
  2 28  1  1  0  0  0
  5 29  1  6  0  0  0
M  END
> <LM_ID>
LMST05020007

> <COMMON_NAME>
2-Methoxyestradiol-17beta 3-sulfate

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

> <FORMULA>
C19H26O6S

> <MASS>
382.15

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HKVMUVAMCRTTDB-SSTWWWIQSA-N

> <INCHI>
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1

> <SMILES>
[C@@]12([H])CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC

> <KEGG_ID>
C08359

> <HMDB_ID>
-

> <CHEBI_ID>
1188

> <ABBREVIATION>
ST 19:3;O3;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
441486

> <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>
-

> <CITATION>
-

$$$$