Molecule

(6R,7R)-3-[(acetyloxy)methyl]-7-(5-carboxy-5-oxopentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

AlkaPlorer ID: AK076576

Synonym: None

IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structure

SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O)[C@H]2SC1

InChI: InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1

InChIKey: UKRMDFPJXIVYCZ-BXUZGUMPSA-N

Reference

Brain metabolomic profiling of eastern honey bee (Apis cerana) infested with the mite Varroa destructor

PubChem CID: 440452

LOTUS: LTS0192138

SuperNatural Ⅲ: SN0373003-01

NPASS: NPC64758

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Teucrium kotschyanum	Teucrium	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phyla canescens	Phyla	Verbenaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bauhinia forficata	Bauhinia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pinellia pedatisecta	Pinellia	Araceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Polyporus arcularius	Polyporus	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Acipenser sturio	Acipenser	Acipenseridae	Acipenseriformes	Actinopteri	Chordata	Metazoa	Eukaryota
Senecio leptolobus	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Inula helenium	Inula	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pterogorgia citrina	Pterogorgia	Pterogorgiidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Nymania capensis	Nymania	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus nipponica	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Abies grandis	Abies	Pinaceae	Pinales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 414.3920000000002

TPSA？: 170.86999999999998

MolLogP？: -0.0475999999999997

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004128	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1.N[C@H](CCC(=O)O)C(=O)O>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1	CEPHALOSPORIN-C-TRANSAMINASE-RXN
AKRT004129	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1.N[C@H](CCC(=O)O)C(=O)O>>O=C(O)CCC(=O)C(=O)O	CEPHALOSPORIN-C-TRANSAMINASE-RXN
AKRT004130	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@H]2SC1	R07401
AKRT004131	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1>>O=C=O	R07401
AKRT004138	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1.O=C(O)CCC(=O)C(=O)O>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1	R03063
AKRT004144	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1	R07400