LMST04010476
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.5303   -7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882   -8.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882   -9.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -9.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -9.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -9.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -8.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -8.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -5.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -7.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3549   -4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9943   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480   -5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -9.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -9.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -3.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2551   -5.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -7.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -8.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507   -5.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -4.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -9.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -9.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -8.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143  -10.7831    0.0000 O   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
  5 26  1  1  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
 25 34  1  0     0  0
 34 35  2  0     0  0
 34 36  1  0     0  0
  6 37  1  1     0  0
M  END
> <LM_ID>
LMST04010476

> <COMMON_NAME>
Murideoxycholic acid 3-acetate

> <SYSTEMATIC_NAME>
3alpha-acetyloxy-6beta-hydroxy-5beta-cholan-24-oic acid

> <FORMULA>
C26H42O5

> <MASS>
434.30

> <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>
CPHZORNGFXCINL-XCBMTHRRSA-N

> <INCHI>
InChI=1S/C26H42O5/c1-15(5-8-24(29)30)19-6-7-20-18-14-23(28)22-13-17(31-16(2)27)9-11-26(22,4)21(18)10-12-25(19,20)3/h15,17-23,28H,5-14H2,1-4H3,(H,29,30)/t15-,17-,18+,19-,20+,21+,22+,23-,25-,26-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
656917

> <CITATION>
42476486

$$$$