LMST04010224
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
    8.3463    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    7.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3463    6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873    7.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281    6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1691    7.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1691    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2281    9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1691   10.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9917    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9917    9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508   10.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098   10.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873    8.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508   11.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1661   11.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8035   11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5561   11.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3089   11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1691   11.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3089   12.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0614   11.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2075    7.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601   10.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508   12.1375    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  2  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
 12 26  1  6  0  0  0
  5 27  1  1  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
  9 30  1  6  0  0  0
 17 31  1  6  0  0  0
 20 32  1  1  0  0  0
M  END
> <LM_ID>
LMST04010224

> <COMMON_NAME>
Apocholic Acid

> <SYSTEMATIC_NAME>
3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic Acid

> <FORMULA>
C24H38O4

> <MASS>
390.28

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
ApoCA

> <INCHI_KEY>
XWJTYEGVQBFZHI-IMPNNSMHSA-N

> <INCHI>
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CCC4=C3CC[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
C15375

> <HMDB_ID>
-

> <CHEBI_ID>
79877

> <ABBREVIATION>
ST 24:2;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101818

> <LIPIDBANK_ID>
BBA0224

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
20998076

$$$$