LMST05010079
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0     0  0            999 V2000
   10.9203    7.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    9.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    9.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    8.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695    9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7660    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4571    8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4607    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    9.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386   10.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063   10.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    7.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    8.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    7.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    6.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    7.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7660    7.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    8.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    9.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    4.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    3.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    4.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    6.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    5.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579    4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    7.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  1  0  0  0
  9 11  1  6  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  6  0  0  0
  6 22  1  6  0  0  0
  1 23  1  1  0  0  0
  8 24  1  6  0  0  0
 29 35  1  0     0  0
 34 28  1  0     0  0
 28 30  1  0     0  0
 30 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  1     0  0
 30 20  1  1     0  0
 31 25  1  6     0  0
 32 26  1  1     0  0
 33 27  1  6     0  0
 35 36  2  0     0  0
M  END
> <LM_ID>
LMST05010079

> <COMMON_NAME>
17-epiestriol 3-O-(beta-D-glucuronide)

> <SYSTEMATIC_NAME>
16alpha,17alpha-dihydroxyestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid

> <FORMULA>
C24H32O9

> <MASS>
464.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
16alpha,17alpha-estriol 3-O-(beta-D-glucuronate)

> <INCHI_KEY>
UZKIAJMSMKLBQE-PHEYUCJMSA-N

> <INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1

> <SMILES>
[C@@]12([H])CCC3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](O)[C@H](O)C[C@@]21[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
137701

> <ABBREVIATION>
ST 18:3;O3;GlcA

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
118753213

> <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>
23288867

$$$$