LMST05010066
  LIPID_MAPS_STRUCTURE_DATABASE

 43 47  0     0  0            999 V2000
   -2.1422   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -2.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -3.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -1.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 12 18  1  1     0  0
 17 19  1  1     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
  2 25  1  6     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
 29 25  1  1     0  0
 27 32  1  1     0  0
 31 33  1  1     0  0
 26 34  1  6     0  0
 28 35  1  6     0  0
  5 36  1  1     0  0
  4 37  1  1     0  0
  9 38  1  1     0  0
 10 39  1  6     0  0
 11 40  1  6     0  0
 19 41  1  6     0  0
 33 42  1  0     0  0
 33 43  2  0     0  0
M  END
> <LM_ID>
LMST05010066

> <COMMON_NAME>
Lithocholic acid 3-O-glucuronide

> <SYSTEMATIC_NAME>
3alpha-(beta-D-glucopyranuronosyloxy)-5beta-cholan-24-oic acid

> <FORMULA>
C30H48O9

> <MASS>
552.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glucuronides [ST0501]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Lithocholate 3-O-glucuronide

> <INCHI_KEY>
GIQXKAXWRLHLDD-VYACWCJYSA-N

> <INCHI>
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

> <SMILES>
C1C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

> <KEGG_ID>
C03033

> <HMDB_ID>
HMDB0002513

> <CHEBI_ID>
137921

> <ABBREVIATION>
ST 24:1;O3;GlcA

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
126511

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Bile acids and derivatives [ST04]

> <ALT_SUB_CLASSES>
C24 bile acids, alcohols, and derivatives [ST0401]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
1253809

$$$$