LMST05040010
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
    8.4842    9.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    8.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    7.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161    9.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0624    7.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755    8.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1017   10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    9.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9610   10.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   10.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8948    9.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4931    9.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283    7.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161    8.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    6.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755    9.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436    9.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9610   11.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    8.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   11.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   12.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6480   11.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141   12.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3802   11.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141   13.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2461   12.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1122   11.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1122   11.6342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1122   12.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1122   10.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1122   11.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500   12.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   11.1343    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  6  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
  7 21  1  6  0  0  0
  5 22  1  1  0  0  0
 10 23  1  1  0  0  0
  6 24  1  1  0  0  0
 14 25  1  1  0  0  0
 13 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 27 39  1  6  0  0  0
 15 40  1  6  0  0  0
M  END
> <LM_ID>
LMST05040010

> <COMMON_NAME>
Taurohyocholic acid

> <SYSTEMATIC_NAME>
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)-taurine

> <FORMULA>
C26H45NO7S

> <MASS>
515.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Taurine conjugates [ST0504]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Taurohyocholate; Tauro-gamma-muricholic Acid; Taurine Hyocholate; THCA

> <INCHI_KEY>
XSOLDPYUICCHJX-QZEPYOAJSA-N

> <INCHI>
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1

> <SMILES>
C1[C@@]2(C)[C@]([H])([C@@H](O)[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C[C@H](O)C1

> <KEGG_ID>
C15516

> <HMDB_ID>
-

> <CHEBI_ID>
52022

> <ABBREVIATION>
ST 24:1;O4;Tau

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11954195

> <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>
-

$$$$