Carpetimycin B (CED0037915)

Record Information

Version

1.0

Creation Date

2026-03-31 20:44:26 UTC

Update Date

2026-05-20 19:27:17 UTC

Accession Number

CHEM057822

Identification

Common Name

Carpetimycin B

Class

Small Molecule

Description

Carpetimycin B is an organoheterocyclic compound with the formula C14H18N2O9S2. Carpetimycin B belongs to the beta lactams, a subclass of lactams within the organic compounds. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for the compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈N₂O₉S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

422.045 g/mol

CAS Registry Number

76094-36-5

IUPAC Name

(5R,6R)-3-[(E)-2-[(1-hydroxyethylidene)amino]ethenesulfinyl]-7-oxo-6-[2-(sulfooxy)propan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

(5R,6R)-3-[(E)-2-[(1-hydroxyethylidene)amino]ethenesulfinyl]-7-oxo-6-[2-(sulfooxy)propan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES

Not Available

InChI Identifier

InChI=1S/C14H18N2O9S2/c1-7(17)15-4-5-26(21)9-6-8-10(14(2,3)25-27(22,23)24)12(18)16(8)11(9)13(19)20/h4-5,8,10H,6H2,1-3H3,(H,15,17)(H,19,20)(H,22,23,24)/b5-4+/t8-,10+,26?/m1/s1

InChI Key

GOODEIVATWULQD-RTURPLSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Carbapenems

Alternative Parents

Substituents

Carbapenem
Alpha-amino acid or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Acetamide
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Pyrroline
Secondary carboxylic acid amide
Sulfoxide
Carboxamide group
Azetidine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.13 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-3.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.09 m³·mol⁻¹	ChemAxon
Polarizability	38.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
7646.0	Log mg/kg	[4300:14000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	21.7199
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	21.7199
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	21.7199
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	21.7199
Click to view 3D structure	Beta-lactamase TEM-1	Q4GY26	Escherichia coli	Predicted (SEA)	22.9655
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	1714.4
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	1025.97
Click to view 3D structure	AmpC	Q83TT7	Escherichia coli	Predicted (SEA)	25.6902
Click to view 3D structure	Beta-lactamase	P00807	Staphylococcus aureus	Predicted (SEA)	16.9711
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7062.4
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	6393.83
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	6187.38
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	625.129
Click to view 3D structure	Peptidoglycan D,D-transpeptidase FtsI	Q51504	Pseudomonas aeruginosa	Predicted (SEA)	114.516
Click to view 3D structure	Beta-lactamase	P24735	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	150.794
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	6803.09
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	36.9784
Click to view 3D structure	Beta-lactamase OXA-48	Q6XEC0	Klebsiella pneumoniae	Predicted (SEA)	2.33548
Click to view 3D structure	Beta-lactamase GES-13	D1MIX9	Pseudomonas aeruginosa	Predicted (SEA)	3.26967
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	10.5096
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	10.5096
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	31.8403
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	59.7104
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	8.25202
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	6933.41