LMST04010145
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.5413    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    7.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    7.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    7.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    8.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    8.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    8.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716    9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    9.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    7.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716    9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7324    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004   10.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292    9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580   10.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    5.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580   10.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867    9.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    7.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    6.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    6.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806    9.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   10.5103    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
  6 25  1  6  0  0  0
  7 26  1  6  0  0  0
  3 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
M  END
> <LM_ID>
LMST04010145

> <COMMON_NAME>


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

> <FORMULA>
C24H38O5

> <MASS>
406.27

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RTDKESWUGVPWNC-NWZYANAMSA-N

> <INCHI>
InChI=1S/C24H38O5/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/h13,15-18,20-22,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,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])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
184206

> <ABBREVIATION>
ST 24:2;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283921

> <LIPIDBANK_ID>
BBA0145

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$