(Q27108903)

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

5 October 2016

chemical formula

C₂₄H₃₇O₅⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C

1 reference

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

5 October 2016

isomeric SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

1 reference

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

5 October 2016

Identifiers

InChI

1 reference

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

RHCPKKNRWFXMAT-RRWYKFPJSA-M

5 October 2016

InChIKey

2 references

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3a,12a-dihydroxy-7-oxo-5b-cholan-24-oate (English)

5 October 2016

1 reference

3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate (English)

5 October 2016

ChEBI ID

11893

mapping relation type

1 reference