3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate (Q27089389)

Gene Ontology release 2020-05-02

Rhea release 113

3alpha,7alpha,12beta-trihydroxy-5beta-cholanate dehydrogenase activity

1 reference

Gene Ontology release 2020-05-02

Rhea release 113

mass

405.264099±0 dalton

1 reference

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (English)

3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate

4 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₃₇O₅⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

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

1 reference

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (English)

4 October 2016

isomeric SMILES

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

1 reference

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

4 October 2016

Identifiers

InChI

1 reference

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (English)

MIHNUBCEFJLAGN-DMMBONCOSA-M

4 October 2016

InChIKey

2 references

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (English)

4 October 2016

ChEBI release 2020-09-01

1 reference

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

4 October 2016

2 references

3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate (English)

matched by identifier from

4 October 2016

InChIKey

MIHNUBCEFJLAGN-DMMBONCOSA-M

ChEBI ID

11901

mapping relation type

3 references

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

4 October 2016