(Q27126309)

taurohyocholate anion (English)

6 October 2016

chemical formula

C₂₆H₄₄NO₇S⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C

1 reference

taurohyocholate anion (English)

6 October 2016

isomeric SMILES

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

1 reference

taurohyocholate anion (English)

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

taurohyocholate anion (English)

XSOLDPYUICCHJX-QZEPYOAJSA-M

6 October 2016

InChIKey

2 references

taurohyocholate anion (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

taurohyocholate (English)

6 October 2016

1 reference

2-{[(3alpha,5beta,6alpha,7alpha)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate (English)

6 October 2016

1 reference

taurohyocholate anion (English)

6 October 2016

ChEBI ID

58874

mapping relation type

1 reference