LMST04010005
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    8.3485    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    7.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485    6.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    7.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    6.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    7.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748   10.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0010    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0010    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0589   10.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167   10.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    8.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0589   11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1731   11.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8126   11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5663   11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3199   11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3199   12.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0734   11.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    9.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    7.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    7.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6690   10.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0589   12.1450    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
  5 26  1  6  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
M  END
> <LM_ID>
LMST04010005

> <COMMON_NAME>
Allolithocholic acid

> <SYSTEMATIC_NAME>
3alpha-Hydroxy-5alpha-cholan-24-oic Acid

> <FORMULA>
C24H40O3

> <MASS>
376.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
AlloLCA

> <INCHI_KEY>
SMEROWZSTRWXGI-NWFSOSCSSA-N

> <INCHI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,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])CC[C@@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB00761

> <CHEBI_ID>
139131

> <ABBREVIATION>
ST 24:1;O3

> <CAYMAN_ID>
38158

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283803

> <LIPIDBANK_ID>
BBA0005

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
864325

$$$$