prednisolone-16-carboxylic acid (Q27120838)

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

6 October 2016

chemical formula

C₂₂H₂₈O₇

1 reference

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

6 October 2016

canonical SMILES

CC12CC(C3C(C1CC(C2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=CC34C)O

1 reference

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

6 October 2016

isomeric SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=C[C@]34C)O

1 reference

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

KDXQRWCHLWOYTA-PYQKVRMJSA-N

6 October 2016

InChIKey

2 references

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(11beta)-11,17,21-Trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

6 October 2016

2 references

11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid (English)

matched by identifier from

6 October 2016

InChIKey

KDXQRWCHLWOYTA-PYQKVRMJSA-N

ChEBI ID

47888

mapping relation type

2 references

prednisolone-16-carboxylic acid (English)