benzylpenicilloate(2-) (Q27132619)

benzylpenicilloate (English)

7 October 2016

chemical formula

C₁₆H₁₈N₂O₅S²⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1(C(NC(S1)C(C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C

1 reference

benzylpenicilloate (English)

7 October 2016

isomeric SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C

1 reference

benzylpenicilloate (English)

InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

benzylpenicilloate (English)

HCYWNSXLUZRKJX-RWMBFGLXSA-L

7 October 2016

InChIKey

2 references

benzylpenicilloate (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

benzylpenicilloate(2-) (English)

7 October 2016

1 reference

benzylpenicilloate(2-) (English)

7 October 2016

1 reference

benzylpenicilloate dianion (English)

7 October 2016

2 references

benzylpenicilloate (English)

matched by identifier from

7 October 2016

InChIKey

HCYWNSXLUZRKJX-RWMBFGLXSA-L

Reaxys registry number

6075892

1 reference

benzylpenicilloate(2-) (English)

7 October 2016

ChEBI ID

63418

mapping relation type

2 references

benzylpenicilloate(2-) (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1

1 reference

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

161306