LMST04050016
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    8.3563    8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    7.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    7.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2494    6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2494    8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2494    9.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   10.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    9.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    9.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892   10.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425   10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    8.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892   11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990   11.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464   11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   11.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8612   10.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    9.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    7.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7021   10.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892   12.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464   12.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  9 10  1  0     0  0
  8 14  1  0     0  0
 13 17  1  0     0  0
 13 18  1  1     0  0
 10 19  1  1     0  0
 20 21  1  6     0  0
  3 24  1  6     0  0
  7 25  1  6     0  0
 16 26  1  6     0  0
  5 27  1  1     0  0
  8 28  1  1     0  0
  9 29  1  6     0  0
 14 30  1  6     0  0
 17 31  1  6     0  0
 20 32  1  1     0  0
 22 33  2  0     0  0
M  END
> <LM_ID>
LMST04050016

> <COMMON_NAME>
Dinoravicholic acid

> <SYSTEMATIC_NAME>
24-dinor-3alpha,7alpha,16alpha-trihydroxy-5beta-cholan-22-oic acid

> <FORMULA>
C22H36O5

> <MASS>
380.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C22 bile acids, alcohols, and derivatives [ST0405]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UWRHWTPWCRRHDI-ZKTFRNAESA-N

> <INCHI>
InChI=1S/C22H36O5/c1-11(20(26)27)19-17(25)10-15-18-14(5-7-22(15,19)3)21(2)6-4-13(23)8-12(21)9-16(18)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17+,18+,19-,21-,22-/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185518

> <ABBREVIATION>
ST 22:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
118701773

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$