(Q27147781)

3-oxocholest-4-en-26-oate (English)

8 October 2016

chemical formula

C₂₇H₄₁O₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCCC(C)C(=O)[O-])C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

1 reference

3-oxocholest-4-en-26-oate (English)

8 October 2016

isomeric SMILES

C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

1 reference

3-oxocholest-4-en-26-oate (English)

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1

8 October 2016

Identifiers

InChI

1 reference

3-oxocholest-4-en-26-oate (English)

8 October 2016

2 references

3-oxocholest-4-en-26-oate (English)

8 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-Oxocholest-4-en-26-oate (English)

8 October 2016

2 references

3-oxocholest-4-en-26-oate (English)

8 October 2016

ChEBI ID

78358

mapping relation type

2 references

Delta(4)-dafachronate (English)

8 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1

1 reference

Human Metabolome Database ID

HMDB0304151

2 references

based on heuristic

inferred from InChIKey

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

2 references

6 November 2021