LMST04010482
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.5302   -7.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -7.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -7.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -7.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -7.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -6.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -6.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1826   -7.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1826   -6.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -5.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -6.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3549   -4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9943   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -9.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -9.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -3.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2551   -4.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -6.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -8.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -8.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8506   -5.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -3.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -7.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8897   -7.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144  -10.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550   -5.6947    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 10 18  1  1  0  0  0
 19 20  1  6  0  0  0
  3 24  1  6  0  0  0
  5 25  1  1  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 16 31  1  6  0  0  0
 19 32  1  1  0  0  0
 13 33  1  0  0  0  0
 33 14  1  0  0  0  0
 33 30  1  6  0  0  0
  8 33  1  0  0  0  0
 14 34  1  6     0  0
  6 35  1  1     0  0
 27 36  1  0     0  0
M  END
> <LM_ID>
LMST04010482

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
methyl 3alpha,6beta,15alpha-trihydroxy-5beta-cholan-24-oate

> <FORMULA>
C25H42O5

> <MASS>
422.30

> <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>
FVIUOKLAIJAHHC-PIVAPCMGSA-N

> <INCHI>
InChI=1S/C25H42O5/c1-14(5-6-22(29)30-4)18-13-21(28)23-16-12-20(27)19-11-15(26)7-9-24(19,2)17(16)8-10-25(18,23)3/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,23-,24-,25-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 25:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
656917

> <CITATION>
42476486

$$$$