LMST04010064
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    8.3669    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   10.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254   10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780   10.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   10.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1309   10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780   11.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    9.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1309   11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   12.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8931   12.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6554   11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175   12.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    7.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    6.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175   13.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796   11.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254    9.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    8.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780    8.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478   11.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1309   12.7398    0.0000 H   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  1  6  0  0  0
  6 26  1  6  0  0  0
  7 27  1  6  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
M  END
> <LM_ID>
LMST04010064

> <COMMON_NAME>
Hyocholic acid

> <SYSTEMATIC_NAME>
3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

> <FORMULA>
C24H40O5

> <MASS>
408.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
HCA; gamma-MCA; gamma-Muricholic Acid

> <INCHI_KEY>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <SMILES>
C1[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])[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
C17649

> <HMDB_ID>
HMDB00865

> <CHEBI_ID>
81244

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
20293

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
92805

> <LIPIDBANK_ID>
BBA0064

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
938463

$$$$