LMST05010026
  LIPID_MAPS_STRUCTURE_DATABASE

 35 39  0     0  0            999 V2000
   16.7713   11.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542    9.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7713   12.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   12.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591   11.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2221   10.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803   13.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2221    9.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561   11.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901   10.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901    9.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   10.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   11.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   11.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   10.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8202   12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8202   13.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8202   11.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8202   10.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    9.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580    8.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    9.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    8.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    9.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    8.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    7.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993    7.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    7.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    7.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21  1  1  0  0  0  0
 15 17  1  0  0  0  0
 15  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
  5  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 23  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 24 23  1  1  0  0  0
 31 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 28  1  1  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 30 35  1  1  0  0  0
 31 32  1  6  0  0  0
 33 34  1  6  0  0  0
M  END
> <LM_ID>
LMST05010026

> <COMMON_NAME>
17alpha-estradiol 3-glucosiduronic acid

> <SYSTEMATIC_NAME>
17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid

> <FORMULA>
C24H32O8

> <MASS>
448.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
17alpha-estradiol 3-glucuronide; Estradiol-17alpha 3-D-glucuronoside; estradiol-17alpha 3-D-glucuronoside

> <INCHI_KEY>
MUOHJTRCBBDUOW-FNUZHIFDSA-N

> <INCHI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1

> <SMILES>
C1C[C@@H](O)[C@@]2(C)CC[C@]3([H])C4C=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=4CC[C@@]3([H])[C@@]21[H]

> <KEGG_ID>
C04300

> <HMDB_ID>
HMDB0010349

> <CHEBI_ID>
15822

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11988264

> <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>
-

$$$$