(5E)-7-{6-[(1E)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid (Q27466816)

7-[(1S,2S,3R,4R)-3-[(3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]-5-heptenoic acid

SCHEMBL13792620 (English)

19 October 2016

1 reference

inferred from InChIKey

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₄O₄

1 reference

SCHEMBL13792620 (English)

19 October 2016

canonical SMILES

CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O

1 reference

SCHEMBL13792620 (English)

19 October 2016

isomeric SMILES

CCCCC[C@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O

1 reference

SCHEMBL13792620 (English)

InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

SCHEMBL13792620 (English)

LQANGKSBLPMBTJ-ZESXDWFFSA-N

19 October 2016

InChIKey

1 reference

SCHEMBL13792620 (English)

19 October 2016

2 references

SCHEMBL13792620 (English)

matched by identifier from

19 October 2016

InChIKey

LQANGKSBLPMBTJ-ZESXDWFFSA-N

1 reference

0 references

1 reference

3NHT (English)