LMST04010478
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0  0  0  0  0  0  0  0999 V2000
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    7.5882   -6.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -6.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -6.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -4.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1826   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1826   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2406   -4.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3549   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9942   -3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7479   -3.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5015   -3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -8.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -8.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5015   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550   -3.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -6.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -7.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -7.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8506   -4.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2406   -2.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143   -9.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481  -11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -9.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482  -10.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550   -4.9092    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
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 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
  6 34  1  1     0  0
 37 36  2  0     0  0
 34 37  1  0     0  0
 37 35  1  0     0  0
 28 38  1  0     0  0
M  END
> <LM_ID>
LMST04010478

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
methyl 3alpha-hydroxy-6beta-acetyloxy-5beta-cholan-24-oate

> <FORMULA>
C27H44O5

> <MASS>
448.32

> <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>
ISRYGIVWDXXXFF-RKZWNQAOSA-N

> <INCHI>
InChI=1S/C27H44O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(32-17(2)28)23-14-18(29)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23+,24-,26-,27-/m1/s1

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

$$$$