LMST04070029
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.9833    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    6.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4123    8.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258    7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108    7.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    7.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    7.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4123    6.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    6.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1267    7.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    7.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8412    8.1350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8412    8.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    6.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403    8.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    6.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5544    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    6.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8412    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    6.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6978    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683    9.1867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5538    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827   10.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971    9.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258    8.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1267    8.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1267    9.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393    9.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2560    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683    8.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14  7  1  0  0  0  0
 10  6  1  0  0  0  0
  5 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 21  1  0  0  0  0
 23  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  1  1  0  0  0  0
 30  8  1  0  0  0  0
  6 31  1  0  0  0  0
  8  7  1  0  0  0  0
  4 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
  2  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 17  1  6  0  0  0
 15 16  1  1  0  0  0
 30 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 33 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  6  0  0  0
 33 34  1  6  0  0  0
 25 35  1  1  0  0  0
M  END
> <LM_ID>
LMST04070029

> <COMMON_NAME>
(23S)-methylcholic acid

> <SYSTEMATIC_NAME>
(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid

> <FORMULA>
C25H42O5

> <MASS>
422.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C25 bile acids, alcohols, and derivatives [ST0407]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XKZHNFLHDHLLRG-WKZZHUGKSA-N

> <INCHI>
InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1

> <SMILES>
C1C[C@@H](O)C[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@]([H])([C@]21C)C[C@H](O)[C@]1(C)[C@]([C@H](C)C[C@H](C)C(=O)O)([H])CC[C@]13[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
488147

> <ABBREVIATION>
ST 25:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
17756586

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$