LMST05030022
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    7.9239    8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239    6.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    6.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739   10.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237    8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6236    8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6236    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   10.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   10.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    8.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   11.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   11.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4337   11.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   11.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9535   11.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    6.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4860    6.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739   11.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    6.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9535   12.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7133   11.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    9.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8031    7.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237    7.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2888   10.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   12.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5794   11.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4453   11.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   11.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4452   10.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
  3 25  2  0  0  0  0
  7 26  2  0  0  0  0
 12 27  2  0  0  0  0
  5 28  1  1  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 14 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  1  0  0  0
 30 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 37 39  2  0     0  0
M  END
> <LM_ID>
LMST05030022

> <COMMON_NAME>
Glycodehydrocholic acid

> <SYSTEMATIC_NAME>
N-(3,7,12-trioxo-5beta-cholan-24-oyl)-glycine

> <FORMULA>
C26H37NO6

> <MASS>
459.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glycine conjugates [ST0503]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
GDHCA; N-[(5beta)-3,7,12,24-tetraoxocholan-24-yl]-glycine; glycine dehydrocholate

> <INCHI_KEY>
ZDPYMJNWJWJTAF-HHELISEZSA-N

> <INCHI>
InChI=1S/C26H37NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(NCC(=O)O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
166731

> <ABBREVIATION>
ST 24:4;O4;Gly

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13955640

> <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>
32630

> <CITATION>
4685091

$$$$