LMST05010072
  LIPID_MAPS_STRUCTURE_DATABASE

 37 41  0     0  0            999 V2000
   10.1152    8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549    7.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673    7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    9.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    8.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549    6.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631    6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026    9.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4733    8.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069    6.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    6.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505    9.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984   10.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858    9.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800    6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463   10.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    6.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069    7.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8361    7.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910    4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    4.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    4.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    6.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    5.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    5.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    5.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    6.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    7.3852    0.0000 O   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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  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
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  1  0  0  0
 18 20  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
  1 21  1  6  0  0  0
  2 22  1  1  0  0  0
  5 23  1  6  0  0  0
 13 24  1  0     0  0
 24 25  1  0     0  0
 30 36  1  0     0  0
 35 29  1  0     0  0
 29 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  1     0  0
 31 20  1  1     0  0
 32 26  1  6     0  0
 33 27  1  1     0  0
 34 28  1  6     0  0
 36 37  2  0     0  0
M  END
> <LM_ID>
LMST05010072

> <COMMON_NAME>
4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)

> <SYSTEMATIC_NAME>
4-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>
KBFMKDGMUPKRND-UTXOSXIHSA-N

> <INCHI>
InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1

> <SMILES>
[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C(OC)=C(C=CC2=1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
137966

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
129011103

> <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

$$$$