LMST04030202
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0  0  0  0  0  0  0  0999 V2000
    6.9169    7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    6.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    5.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9169    5.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    5.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5054    5.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    5.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2999    6.7740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5054    7.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7112    6.7740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5054    8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    8.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0941    8.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0941    7.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6828    7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6828    8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    8.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0941    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    7.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    9.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1416    9.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    9.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593    9.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7949    9.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301    9.3422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4029    8.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   10.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953    5.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    9.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5880    9.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    7.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941    6.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301    8.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0657    9.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0657   10.4177    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
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
 25 36  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
 17 26  1  6  0  0  0
 20 27  1  1  0  0  0
  3 28  1  6  0  0  0
  7 29  1  1  0  0  0
 12 30  1  6  0  0  0
  5 31  1  1  0  0  0
 37 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  6  0  0  0
 14 35  1  6  0  0  0
 37 38  2  0  0  0  0
M  END
> <LM_ID>
LMST04030202

> <COMMON_NAME>
3alpha,7beta,12alpha-Trihydroxy-5beta-cholestan-26-oic acid

> <SYSTEMATIC_NAME>
3alpha,7beta,12alpha-Trihydroxy-5beta-cholestan-26-oic acid

> <FORMULA>
C27H46O5

> <MASS>
450.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C27 bile acids, alcohols, and derivatives [ST0403]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CNWPIIOQKZNXBB-LKFILFMISA-N

> <INCHI>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22+,23+,24+,26+,27-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(=O)O)CC[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 27:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931537

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$