Rotamicillin (CED0183352)

Record Information

Version

1.0

Creation Date

2026-03-31 20:44:38 UTC

Update Date

2026-04-15 17:38:31 UTC

SynCED ID

CED0183352

Secondary Accession Numbers

CHEM057825

Identification

Common Name

Rotamicillin

Class

Small Molecule

Description

Rotamicillin is an organic compound with the chemical formula C28H31N5O5S1. Rotamicillin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 549.65 g/mol, Rotamicillin is a heavy molecule. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁N₅O₅S₁

Average Molecular Mass

549.650 g/mol

Monoisotopic Mass

549.205 g/mol

CAS Registry Number

55530-41-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CC3=CC=C(C=C3)C3=NCCCN3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

InChI Identifier

InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1

InChI Key

PXNNCSKFUDOUJS-ZUVQJFRASA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5642.0 Log mg/kg [3200:10000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.562 Statistical Significance 0.0213 Supporting Reference Compounds 425 E-value 165.975
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.562 Statistical Significance 0.0126 Supporting Reference Compounds 104 E-value 98.0122
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.372 Statistical Significance 1.30e-04 Supporting Reference Compounds 2 E-value 1.01204
Click to view 3D structure	Baculoviral IAP repeat-containing protein 8	Q96P09	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.279 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 4 E-value 16.1148
Click to view 3D structure	Baculoviral IAP repeat-containing protein 2	Q13490	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.279 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 19 E-value 32.4631
Click to view 3D structure	E3 ubiquitin-protein ligase XIAP	P98170	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.279 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 36 E-value 87.5804
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.255 Low confidence Statistical Significance 0.0793 Supporting Reference Compounds 164 E-value 617.656
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.255 Low confidence Statistical Significance 0.093 Supporting Reference Compounds 229 E-value 724.387
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.255 Low confidence Statistical Significance 0.2425 Supporting Reference Compounds 527 E-value 1887.69
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.541 Statistical Significance 6.00e-05 Supporting Reference Compounds 6 E-value 0.467095
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.248 Low confidence Statistical Significance 0.2018 Supporting Reference Compounds 427 E-value 1571.23
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.269 Low confidence Statistical Significance 0.6548 Supporting Reference Compounds 1538 E-value 5097.26
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.248 Low confidence Statistical Significance 0.0981 Supporting Reference Compounds 199 E-value 763.857
Click to view 3D structure	Proteasome subunit beta type-8	P28062	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.243 Low confidence Statistical Significance 0.0445 Supporting Reference Compounds 38 E-value 346.429
Click to view 3D structure	Proteasome subunit beta type-4	P28070	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.243 Low confidence Statistical Significance 0.0212 Supporting Reference Compounds 2 E-value 164.807
Click to view 3D structure	Protease	Q82323	Human T-lymphotropic virus 1	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.281 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 3 E-value 56.5964
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.248 Low confidence Statistical Significance 0.3033 Supporting Reference Compounds 532 E-value 2361.17
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.248 Low confidence Statistical Significance 0.0907 Supporting Reference Compounds 186 E-value 706.326
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.243 Low confidence Statistical Significance 0.0639 Supporting Reference Compounds 72 E-value 497.846
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.248 Low confidence Statistical Significance 0.076 Supporting Reference Compounds 166 E-value 592.043
Click to view 3D structure	ATP-binding cassette sub-family C member 8	Q09428	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.243 Low confidence Statistical Significance 0.0135 Supporting Reference Compounds 2 E-value 105.408
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.278 Low confidence Statistical Significance 0.5128 Supporting Reference Compounds 1017 E-value 3992.03
Click to view 3D structure	Protease	Q82134	Human T-cell leukemia virus type I	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.268 Low confidence Statistical Significance 0.0083 Supporting Reference Compounds 3 E-value 64.6927
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.245 Low confidence Statistical Significance 0.0523 Supporting Reference Compounds 38 E-value 407.229
Click to view 3D structure	B1 bradykinin receptor	Q61125	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 8.17417