LMST04010485
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5434   -7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -7.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434   -9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -7.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -7.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954   -5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336   -4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9839   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7343   -4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -9.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -9.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847   -3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2349   -4.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -6.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990   -8.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8408   -5.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336   -3.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954   -7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195  -10.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2349   -5.7044    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 30  1  6  0  0  0
 19 31  1  1  0  0  0
 13 32  1  0  0  0  0
 32 14  2  0  0  0  0
  8 32  1  0  0  0  0
  6 33  1  1     0  0
 27 34  1  0     0  0
M  END
> <LM_ID>
LMST04010485

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
methyl 3alpha,6beta-dihydroxy-5beta-cholan-14-en-24-oate

> <FORMULA>
C25H40O4

> <MASS>
404.29

> <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>
IKLFIEQVVSWOGI-VQGMTMMFSA-N

> <INCHI>
InChI=1S/C25H40O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h7,15-18,20-22,26-27H,5-6,8-14H2,1-4H3/t15-,16-,17+,18-,20+,21+,22-,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)=CC[C@]4([H])[C@]([H])(C)CCC(OC)=O)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 25:2;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
656917

> <CITATION>
42476486

$$$$