LMST04010449
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.8938    7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    6.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    5.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8938    5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    5.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4557    5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    5.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2367    6.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4557    7.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6748    6.7483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4557    8.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    8.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    8.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0174    7.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5794    7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    8.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7985    8.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0174    8.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985    9.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0641    9.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4232    9.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478    9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    9.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    5.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604    8.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726   10.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    9.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    7.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386    6.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    6.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    8.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   10.0423    0.0000 H   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
  7 26  1  6  0  0  0
 16 27  1  6  0  0  0
  5 28  1  6  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 14 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  1  0  0  0
M  END
> <LM_ID>
LMST04010449

> <COMMON_NAME>
Alloavicholic acid

> <SYSTEMATIC_NAME>
3alpha,7alpha,16alpha-trihydroxy-5alpha-cholan-24-oic Acid

> <FORMULA>
C24H40O5

> <MASS>
408.29

> <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>
PFMAXGIVRQIQPX-DDYYZFQCSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12079222

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$