LMST05040013
  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    9.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    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
   11.8624    8.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858    8.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293   10.3292    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
   11.8344   10.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186   11.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   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
   14.4158   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
   16.0989   11.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9422   11.7721    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
   10.1421    6.8501    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
    7.5837    8.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    6.8596    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
    6.7326    6.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   10.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9601   11.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    7.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   11.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626   12.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7914   11.2778    0.0000 C   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
   17.9475   12.4640    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
  2 34  1  6  0  0  0
 16 35  2  0  0  0  0
 18 36  1  0  0  0  0
 36 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>
LMST05040013

> <COMMON_NAME>
Taurodeoxycholic acid

> <SYSTEMATIC_NAME>
N-(3alpha,12alpha-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>
Taurodeoxycholate

> <INCHI_KEY>
AWDRATDZQPNJFN-VAYUFCLWSA-N

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000896

> <CHEBI_ID>
9410

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

> <CAYMAN_ID>
31603

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
2733768

> <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>
-

> <CITATION>
-

$$$$