(Q27127022)

CHEBI:60008 (English)

6 October 2016

chemical formula

C₂₆H₄₂NO₄⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

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

1 reference

CHEBI:60008 (English)

6 October 2016

isomeric SMILES

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

1 reference

CHEBI:60008 (English)

InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

CHEBI:60008 (English)

XBSQTYHEGZTYJE-OETIFKLTSA-M

6 October 2016

InChIKey

2 references

CHEBI:60008 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

{[(3alpha,5beta)-3-Hydroxy-24-oxocholan-24-yl]amino}acetate (English)

6 October 2016

1 reference

CHEBI:60008 (English)

6 October 2016

ChEBI ID

60008

mapping relation type

1 reference