LMST04010411
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    8.3617    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    7.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    7.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    7.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    9.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110   10.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    9.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601    9.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104   10.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606   10.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    8.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104   11.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2173   11.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701   11.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   11.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   11.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    6.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7087    8.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   12.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1494   11.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    9.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403    7.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    7.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254   10.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104   12.1919    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
  7 26  1  6  0  0  0
 15 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>
LMST04010411

> <COMMON_NAME>
Cygnocholic acid

> <SYSTEMATIC_NAME>
3alpha,7alpha,15alpha-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>


> <INCHI_KEY>
KAOKDEFHEADBNL-BLLLHDCFSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-5-20(28)29)17-12-19(27)22-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19+,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)C[C@H](O)[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
138876

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5284154

> <LIPIDBANK_ID>
BBA0695

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
41691

> <CITATION>
16648547

$$$$