Ketcher 10021513392D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    4.6855   -5.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2836   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885   -4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4176   -6.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2836   -4.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2346   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9535   -7.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5515   -7.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6988   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6988   -1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0     0  0
 16 23  1  0     0  0
 16  7  1  0     0  0
 13 15  1  0     0  0
 15  8  1  0     0  0
 11  6  1  0     0  0
  5 11  1  0     0  0
 11 13  1  0     0  0
 13 27  1  0     0  0
 28  5  1  0     0  0
  5 10  1  1     0  0
  5  1  1  0     0  0
 23  9  1  0     0  0
  6  7  1  0     0  0
  9  8  1  0     0  0
  4 27  1  0     0  0
 28  3  1  0     0  0
 28  4  1  0     0  0
  2  1  1  0     0  0
 25  3  1  0     0  0
 25  2  1  0     0  0
 11 12  1  6     0  0
 13 14  1  1     0  0
 15 18  1  6     0  0
 16 17  1  1     0  0
 19 20  1  0     0  0
 19 30  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 22 21  1  6     0  0
 23 24  1  6     0  0
 25 26  1  1     0  0
 28 29  1  1     0  0
 30 32  1  0     0  0
 30 31  2  0     0  0
M  END
> <ID>
CHEBI:81253

> <NAME>
isolithocholic acid

> <DEFINITION>
A monohydroxy-5β-cholanic acid with a β-hydroxy substituent at position 3. The 3β-hydroxy epimer of lithocholic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:88092

> <SYNONYM>
beta-Lithocholic acid; beta-Lithocholanic acid; 3beta-lithocholic acid; 3beta-Hydroxy-5beta-cholan-24-oic acid; 3-Epilithocholic acid; (3beta,5beta)-3-Hydroxycholan-24-oic acid; (3beta,5beta)-3-hydroxycholan-24-oic acid

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

> <FORMULA>
C24H40O3

> <MASS>
376.574

> <MONOISOTOPIC_MASS>
376.29775

> <CHARGE>
0

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

> <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-WFVDQZAMSA-N

> <CAS_REGISTRY_NUMBER>
1534-35-6

> <REAXYS_REGISTRY_NUMBER>
3217758

> <CHEMIDPLUS>
1534-35-6

> <KEGG_COMPOUND_ACCESSION>
C17658

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST04010004

> <PUBMED_CITATION>
1011939; 10214695; 18039809; 24845039; 2932163; 3120571; 3778926

$$$$