LMST05040028
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
    8.3618    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2612    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2612    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2612   10.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605   10.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   10.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605   11.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   12.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701   12.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   12.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    7.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2612    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    6.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   12.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1494   11.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    9.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405    8.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605    8.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254   11.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   12.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565   12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8225   12.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5296   12.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0955   12.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8708   13.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2367   13.6465    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
  6 26  1  6  0  0  0
  5 27  1  1  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  1  0  0  0
 29 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 37 39  2  0     0  0
 37 40  1  0     0  0
M  END
> <LM_ID>
LMST05040028

> <COMMON_NAME>
Taurohyodeoxycholic acid

> <SYSTEMATIC_NAME>
N-(3alpha,6alpha-Dihydroxy-5beta-cholan-24-oyl)-taurine

> <FORMULA>
C26H45NO6S

> <MASS>
499.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Taurine conjugates [ST0504]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
THDCA; Taurine Hyodeoxycholate

> <INCHI_KEY>
HMXPOCDLAFAFNT-BHYUGXBJSA-N

> <INCHI>
InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,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(NCCS(O)(=O)=O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
139138

> <ABBREVIATION>
ST 24:1;O3;Tau

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
119046

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Bile acids and derivatives [ST04]

> <ALT_SUB_CLASSES>
C24 bile acids, alcohols, and derivatives [ST0401]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9823

> <CITATION>
7956608

$$$$