(Q27145809)

loxoprofen active metabolite (English)

2-(4-{[(1R,2S)-2-Hydroxycyclopentyl]methyl}phenyl)propanoic acid

8 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₅H₂₀O₃

1 reference

loxoprofen active metabolite (English)

20 November 2016

canonical SMILES

CC(C1=CC=C(C=C1)CC2CCCC2O)C(=O)O

1 reference

loxoprofen active metabolite (English)

20 November 2016

isomeric SMILES

C[C@@H](C1=CC=C(C=C1)C[C@H]2CCC[C@@H]2O)C(=O)O

1 reference

loxoprofen active metabolite (English)

InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1

20 November 2016

Identifiers

InChI

1 reference

loxoprofen active metabolite (English)

SHAHPWSYJFYMRX-GDLCADMTSA-N

20 November 2016

InChIKey

2 references

loxoprofen active metabolite (English)

Global Substance Registration System

20 November 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

83648-76-4

1 reference

stated in

UNII

926CB5J9Z0

(2S,1'R,2'S)-loxoprofen trans-alcohol (English)

20 November 2016

1 reference

(2S)-2-(4-{[(1R,2S)-2-Hydroxycyclopentyl]methyl}phenyl)propanoic acid (English)

20 November 2016

2 references

loxoprofen active metabolite (English)

matched by identifier from

20 November 2016

InChIKey

SHAHPWSYJFYMRX-GDLCADMTSA-N

Reaxys registry number

5745713

1 reference

(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid (English)

8 October 2016

ChEBI ID

76204

mapping relation type

2 references

CHEMBL441414 (English)

matched by identifier from

20 November 2016

International Chemical Identifier

InChI

InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1

1 reference

Global Substance Registration System

CHEMBL441414 (English)

20 November 2016

1 reference

2 references

UNII

926CB5J9Z0

(2S,1'R,2'S)-loxoprofen trans-alcohol (English)