LMST05010009
  LIPID_MAPS_STRUCTURE_DATABASE

 37 41  0     0  0            999 V2000
   14.7088   10.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8453   11.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5807   11.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7088    9.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   10.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8537   12.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5848   12.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036   11.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8369    9.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9693    9.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   11.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   12.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4567   12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5807   13.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3162   12.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016    9.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2380   10.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4527   13.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2339    9.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    9.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184    9.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    7.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    8.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726    7.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    7.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    7.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    9.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    7.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   10.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    8.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005   11.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8369   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5683   10.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3733   11.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726   12.2247    0.0000 C   0  0  0  0  0  0  0  0  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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  1  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  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
 25 27  1  0  0  0  0
  1 33  1  1  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 17 36  1  0  0  0  0
  1  2  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <LM_ID>
LMST05010009

> <COMMON_NAME>
2-Methoxy-estradiol-17beta 3-glucuronide

> <SYSTEMATIC_NAME>
2-methoxy-estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide

> <FORMULA>
C25H34O9

> <MASS>
478.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
LLCPFVIBUZJITJ-GVEMAFOVSA-N

> <INCHI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

> <SMILES>
[C@]12([C@]([H])(CC[C@]3(C)[C@H](CC[C@@]13[H])O)C1C=C(OC)C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O3)O)=CC=1CC2)[H]

> <KEGG_ID>
C11131

> <HMDB_ID>
HMDB0006765

> <CHEBI_ID>
36491

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
443076

> <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>
9606

> <CITATION>
15472229

$$$$