LMST04010034
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    8.3542    8.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    8.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903   10.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    8.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0263    8.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0263    9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   10.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355   10.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    8.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1920   11.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373   11.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5936   11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498   11.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8990    6.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498   12.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1059   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    9.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    7.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6932   10.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   12.1651    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  1  0  0  0
  7 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
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  1  0  0  0
M  END
> <LM_ID>
LMST04010034

> <COMMON_NAME>
Isochenodeoxycholic acid

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

> <FORMULA>
C24H40O4

> <MASS>
392.29

> <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>
RUDATBOHQWOJDD-JGFDLHJZSA-N

> <INCHI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,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[C@]2([H])C[C@@H](O)C1

> <KEGG_ID>
C17660

> <HMDB_ID>
HMDB0000361

> <CHEBI_ID>
88102

> <ABBREVIATION>
ST 24:1;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
SLM:000501383

> <PUBCHEM_COMPOUND_ID>
164673

> <LIPIDBANK_ID>
BBA0034

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
938463

$$$$