LMST05010049
  LIPID_MAPS_STRUCTURE_DATABASE

 40 44  0     0  0            999 V2000
   10.4758    9.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    8.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846    9.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    7.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    8.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758    7.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    7.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    9.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    7.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   10.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    9.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301   10.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7246   12.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8638   12.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725   11.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947   12.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5910   11.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3127   11.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3163   12.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4572   12.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   11.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632   13.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5900   10.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0170   10.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0170    9.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725    9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301    9.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1668   11.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166   10.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166    9.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1668    9.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725   10.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4605   13.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0170    8.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0170   11.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3097   13.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3126   14.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6123   14.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6  8  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 18 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 23  1  1  0  0  0
 18 24  1  1  0  0  0
 19 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 14  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 17 34  1  6  0  0  0
 32  1  1  6  0  0  0
 22 35  1  0  0  0  0
 27 36  1  1  0  0  0
 26 37  1  1  0  0  0
 22 38  1  6  0  0  0
 35 39  1  0  0  0  0
 35 40  1  6  0  0  0
M  END
> <LM_ID>
LMST05010049

> <COMMON_NAME>
Pregnanediol-3-glucuronide

> <SYSTEMATIC_NAME>


> <FORMULA>
C27H44O8

> <MASS>
496.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZFFFJLDTCLJDHL-GWYDXGHGSA-N

> <INCHI>
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1

> <SMILES>
O([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](O)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

> <KEGG_ID>
-

> <HMDB_ID>
HMDB10318

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:0;O2;GlcA

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44263371

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Steroids [ST02]

> <ALT_SUB_CLASSES>
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$