LMST04010490
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.5071   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523   -7.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3442   -4.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7453   -5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   -5.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523   -9.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014   -3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2574   -5.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3767   -8.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -8.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8451   -5.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -4.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1234   -4.5870    0.0000 C   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
 11 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
 29 35  1  0     0  0
M  END
> <LM_ID>
LMST04010490

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
Methyl-3alpha,11alpha-dihydroxy-5beta-cholan-24-oate

> <FORMULA>
C25H42O4

> <MASS>
406.31

> <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>
GTEYYQBOGODZQG-DOKMBFQASA-N

> <INCHI>
InChI=1S/C25H42O4/c1-15(5-10-22(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)23(18)21(27)14-25(19,20)3/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21-,23-,24+,25-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 25:1;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
40380

> <CITATION>
42906741

$$$$