(Q27126089)

CHEBI:58804 (English)

6 October 2016

chemical formula

C₂₄H₃₃O₄⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C

1 reference

CHEBI:58804 (English)

6 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=CC4=CC(=O)CC[C@]34C)O)C

1 reference

CHEBI:58804 (English)

InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

CHEBI:58804 (English)

DJVAMCYXFUWMLS-QUPGBHKMSA-M

6 October 2016

InChIKey

2 references

CHEBI:58804 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

12a-Hydroxy-3-oxo-4,6-choladien-24-oate (English)

6 October 2016

1 reference

CHEBI:58804 (English)

6 October 2016

ChEBI ID

58804

mapping relation type

1 reference

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

12alpha-hydroxy-3-oxochola-4,6-dien-24-oate (English)

6 October 2016

1 reference

1 reference