(Q27132727)

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₉H₂₃O₆⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(=CC=C(C(=O)O)[O-])C(=O)CCC1C2CCC(=O)C2(CCC1=O)C

1 reference

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

7 October 2016

isomeric SMILES

C/C(=C\C=C(\C(=O)O)/[O-])/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C

1 reference

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

HRJXKKSJPNWKCP-UNXDAHLPSA-M

7 October 2016

InChIKey

2 references

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

7 October 2016

1 reference

(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate (English)

7 October 2016

ChEBI ID

63690

mapping relation type

1 reference