Marvin  07100617302D          

 32 35  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15  8  1  0  0  0  0
 11  6  1  0  0  0  0
  5 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 27  1  0  0  0  0
 28  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5  1  1  0  0  0  0
 23  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 27  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
  2  1  1  0  0  0  0
 25  3  1  0  0  0  0
 25  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  1  0  0  0
 15 18  1  6  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 28 29  1  1  0  0  0
 30 32  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <ID>
CHEBI:16325

> <NAME>
lithocholic acid

> <DEFINITION>
A monohydroxy-5β-cholanic acid with a α-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1711; CHEBI:20238; CHEBI:20239

> <SYNONYM>
Lithocholic acid; 5beta-cholanic acid-3alpha-ol; 3alpha-hydroxy-5beta-cholanoic acid; 3alpha-hydroxy-5beta-cholanic acid; 3alpha-Hydroxy-5beta-cholanic acid; 3alpha-Hydroxy-5beta-cholanate; (3alpha,5beta)-3-hydroxycholan-24-oic acid

> <IUPAC_NAME>
3alpha-hydroxy-5beta-cholan-24-oic acid

> <FORMULA>
C24H40O3

> <MASS>
376.57260

> <MONOISOTOPIC_MASS>
376.29775

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2

> <INCHI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <INCHIKEY>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3217757

> <CAS_REGISTRY_NUMBER>
434-13-9

> <REAXYS_REGISTRY_NUMBER>
3217757

> <CHEMIDPLUS>
434-13-9

> <KEGG_COMPOUND_ACCESSION>
C03990

> <LINCS_ACCESSION>
LSM-5371

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST04010003

> <METACYC_ACCESSION>
CPD-7235

> <NIST_CHEMISTRY_WEBBOOK>
434-13-9

> <PDBECHEM_ACCESSION>
4OA

> <WIKIPEDIA_ACCESSION>
Lithocholic_acid

> <PUBMED_CITATION>
20622262; 23639599; 24270587; 24332653; 24399466; 7068113

$$$$