LMST05040015
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
   11.0004    8.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   10.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    9.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420    8.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    9.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5857    8.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5892    9.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293   10.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9976    9.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343   10.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186   11.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5759   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   12.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   11.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2591   11.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988   11.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421   11.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8613    7.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    8.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    7.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420    6.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    7.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    8.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    8.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    6.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    9.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   10.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   11.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420    7.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    6.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626   12.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   11.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8514    6.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6424   11.7690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9474   12.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4934   12.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3373   11.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 20 28  1  1  0  0  0
 26 29  1  6  0  0  0
  9 30  1  6  0  0  0
 12 31  1  6  0  0  0
  4 32  1  6  0  0  0
 21 33  1  1  0  0  0
 16 34  2  0  0  0  0
 18 35  1  0  0  0  0
 23 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
> <LM_ID>
LMST05040015

> <COMMON_NAME>
Tauroursodeoxycholic acid

> <SYSTEMATIC_NAME>
N-(3alpha,7beta-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>
Tauroursodeoxycholate; TUDCA; 3alpha,7beta-dihydroxy-5beta-cholanoyl Taurine

> <INCHI_KEY>
BHTRKEVKTKCXOH-LBSADWJPSA-N

> <INCHI>
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

> <SMILES>
[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]

> <KEGG_ID>
C16868

> <HMDB_ID>
HMDB00874

> <CHEBI_ID>
80774

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

> <CAYMAN_ID>
20277

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9848818

> <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>
9643

> <CITATION>
8263415

$$$$