LMST05010011
  LIPID_MAPS_STRUCTURE_DATABASE

 35 39  0     0  0            999 V2000
   10.1156    8.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669    9.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216    8.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4200    7.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0498   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1914   10.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539   12.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7647   11.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   11.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1746    9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1830   12.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156   12.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860   13.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7688   12.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   10.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3255   12.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423    9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156   13.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888    9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6398   11.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6398    9.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031   10.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031    9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624    9.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0498   10.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1871   11.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   10.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9579    7.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 19 21  1  0  0  0  0
 24 25  1  0  0  0  0
  7 27  1  6  0  0  0
  8 28  1  1  0  0  0
 11 29  1  6  0  0  0
  1 26  1  1  0  0  0
  2  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  4  1  0  0  0  0
  5 31  1  1  0  0  0
  4  5  1  0  0  0  0
  6 32  1  6  0  0  0
  5  6  1  0  0  0  0
  4 33  1  6  0  0  0
  6  1  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <LM_ID>
LMST05010011

> <COMMON_NAME>
Estrone 3-glucuronide

> <SYSTEMATIC_NAME>
3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide

> <FORMULA>
C24H30O8

> <MASS>
446.19

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FJAZVHYPASAQKM-JBAURARKSA-N

> <INCHI>
InChI=1S/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1

> <SMILES>
[C@@H]1([C@@H]([C@H]([C@H](O)[C@@H](C(O)=O)O1)O)O)OC1C=CC2=C(CC[C@]3([H])[C@]2([H])CC[C@]2(C)C(CC[C@@]32[H])=O)C=1

> <KEGG_ID>
C11133

> <HMDB_ID>
HMDB0004483

> <CHEBI_ID>
28919

> <ABBREVIATION>
ST 18:4;O2;GlcA

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
115255

> <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

$$$$