LMST04050022
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
    7.2267   -4.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691   -4.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -5.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691   -6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401   -3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113   -4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4536   -3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4537   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -7.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439   -5.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -6.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823   -2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163   -1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3196   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4534   -0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3194   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113   -5.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690   -7.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.5109    0.0000 H   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  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
 13 18  1  1     0  0
  2 19  1  1     0  0
  3 20  1  6     0  0
  7 21  1  6     0  0
  5 22  1  1     0  0
 15 23  1  1     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 14 29  1  6     0  0
 10 30  1  1     0  0
  8 31  1  1     0  0
M  END
> <LM_ID>
LMST04050022

> <COMMON_NAME>
Turranin E

> <SYSTEMATIC_NAME>
Methyl 3beta,6beta-dihydroxy-23-bisnor-5alpha-cholan-22-oate

> <FORMULA>
C23H38O4

> <MASS>
378.28

> <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>
YEMRFOKPXWEDMV-YDUISJPXSA-N

> <INCHI>
InChI=1S/C23H38O4/c1-13(21(26)27-4)16-5-6-17-15-12-20(25)19-11-14(24)7-9-23(19,3)18(15)8-10-22(16,17)2/h13-20,24-25H,5-12H2,1-4H3/t13?,14-,15-,16+,17-,18-,19+,20+,22+,23+/m0/s1

> <SMILES>
C1C[C@H](O)C[C@]2([H])[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@H](C(C)C(OC)=O)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 23:1;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1382023

> <CITATION>
23856090

$$$$