(Q27108901)

3-oxo-5beta-cholan-24-oate (English)

5 October 2016

chemical formula

C₂₄H₃₇O₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

1 reference

3-oxo-5beta-cholan-24-oate (English)

5 October 2016

isomeric SMILES

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

1 reference

3-oxo-5beta-cholan-24-oate (English)

InChI=1S/C24H38O3/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/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1

5 October 2016

Identifiers

InChI

1 reference

3-oxo-5beta-cholan-24-oate (English)

KIQFUORWRVZTHT-OPTMKGCMSA-M

5 October 2016

InChIKey

2 references

3-oxo-5beta-cholan-24-oate (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-oxo-5beta-cholanate (English)

5 October 2016

1 reference

3-oxo-5beta-cholan-24-oate (English)

5 October 2016

ChEBI ID

11867

mapping relation type

1 reference

https://www.swisslipids.org/#/downloads

3-oxo-5beta-cholanate (English)

5 October 2016

1 reference

0 references

1 reference