(Q27159894)

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

9 October 2016

chemical formula

C₂₄H₃₃O₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C

1 reference

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

9 October 2016

isomeric SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C

1 reference

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

InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

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

CREVIXFSUWYGRJ-IHMUCKAYSA-M

9 October 2016

InChIKey

2 references

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

9 October 2016

stated in

ChEBI release 2020-09-01

2 references

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

matched by identifier from

9 October 2016

InChIKey

CREVIXFSUWYGRJ-IHMUCKAYSA-M

ChEBI ID

87748

mapping relation type

2 references

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

matched by identifier from

9 October 2016

International Chemical Identifier

InChI

InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1

1 reference

2 references

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