Molecule

Adipyl-7-aminocephalosporanic acid

AlkaPlorer ID: AK037193

Synonym: None

IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-(5-carboxypentanoylamino)-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)CCCCC(=O)O)[C@H]2SC1

InChI: InChI=1S/C16H20N2O8S/c1-8(19)26-6-9-7-27-15-12(14(23)18(15)13(9)16(24)25)17-10(20)4-2-3-5-11(21)22/h12,15H,2-7H2,1H3,(H,17,20)(H,21,22)(H,24,25)/t12-,15-/m1/s1

InChIKey: SDDISZQGGKXBSJ-IUODEOHRSA-N

Reference

Isolation and Identification of a New Cephem Compound from Pcnicillium chrysogcnum Strains Expressing Deacetoxycephalosporin C Synthase Activity.

PubChem CID: 9887215

LOTUS: LTS0240196

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NPAtlas: NPA001791

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium chrysogenum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 400.4090000000002

TPSA？: 153.79999999999998

MolLogP？: 0.7733999999999996

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004135	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	enzymemap_78182
AKRT004136	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1>>CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.O=C(O)CCCCC(=O)O	None
AKRT004137	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1>>O=C(O)CCCCC(=O)O	enzymemap_78182