LMST05030007
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   10.9987    8.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932   10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1319    9.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    8.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    9.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8602    8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    8.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5864    9.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268   10.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    9.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8322   10.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161   11.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5732   11.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7281   12.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4126   11.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556   11.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950   11.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9379   11.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592    7.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    8.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    7.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    6.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987    7.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    8.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833    8.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833    7.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    6.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    9.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5756   10.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9578   11.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    7.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489    6.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932   11.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2590   12.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7868   11.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6392   11.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7833   10.2935    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
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 20 28  1  1  0  0  0
 26 29  1  6  0  0  0
  9 30  1  6  0  0  0
 12 31  1  6  0  0  0
  4 32  1  6  0  0  0
 23 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
 16 36  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <LM_ID>
LMST05030007

> <COMMON_NAME>
3a,7b,12a-Trihydroxyoxocholanyl-Glycine

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

> <FORMULA>
C26H43NO6

> <MASS>
465.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Glycine conjugates [ST0503]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RFDAIACWWDREDC-IFZPJRIXSA-N

> <INCHI>
InChI=1S/C26H43NO6/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/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1

> <SMILES>
[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000331

> <CHEBI_ID>
170867

> <ABBREVIATION>
ST 24:1;O4;Gly

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44263376

> <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>
-

> <CITATION>
-

$$$$