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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:53 UTC
HMDB IDHMDB0015194
Secondary Accession Numbers
  • HMDB15194
Metabolite Identification
Common NameAzlocillin
DescriptionAzlocillin is only found in individuals that have used or taken this drug. It is a semisynthetic ampicillin-derived acylureido penicillin.By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, azlocillin inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that azlocillin interferes with an autolysin inhibitor.
Structure
Data?1582753269
Synonyms
ValueSource
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidChEBI
AzlocilinaChEBI
AzlocillineChEBI
AzlocillinumChEBI
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateGenerator
Azlocillin sodium saltHMDB
Azlocillin, sodiumHMDB
Baye 6905HMDB
Bayer brand OF azlocillinHMDB
SecuropenHMDB
Azlocillin sodiumHMDB
AzlinHMDB
Sodium azlocillinHMDB
Sodium, azlocillinHMDB
Azlocillin bayer brandHMDB
Bay e 6905HMDB
Bay-e 6905HMDB
Chemical FormulaC20H23N5O6S
Average Molecular Weight461.492
Monoisotopic Molecular Weight461.136904183
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Traditional Nameazlocillin
CAS Registry Number37091-66-0
SMILES
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1
InChI Identifier
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1
InChI KeyJTWOMNBEOCYFNV-NFFDBFGFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Penicillin
  • N-acyl-alpha amino acid or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Phenylacetamide
  • Penam
  • Imidazolidinone
  • Monocyclic benzene moiety
  • Benzenoid
  • Imidazolidine
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Azetidine
  • Urea
  • Carbonic acid derivative
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Hemithioaminal
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Dialkylthioether
  • Thioether
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.23 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available205.791http://allccs.zhulab.cn/database/detail?ID=AllCCS00001271
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP0.2ALOGPS
logP-0.33ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.71 m³·mol⁻¹ChemAxon
Polarizability45.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+200.02431661259
DarkChem[M-H]-191.17531661259
DeepCCS[M-2H]-233.18730932474
DeepCCS[M+Na]+207.51430932474
AllCCS[M+H]+201.332859911
AllCCS[M+H-H2O]+199.432859911
AllCCS[M+NH4]+203.032859911
AllCCS[M+Na]+203.532859911
AllCCS[M-H]-198.932859911
AllCCS[M+Na-2H]-199.332859911
AllCCS[M+HCOO]-199.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Azlocillin[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C14891.9Standard polar33892256
Azlocillin[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C13075.6Standard non polar33892256
Azlocillin[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C14337.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Azlocillin,1TMS,isomer #1CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3840.8Semi standard non polar33892256
Azlocillin,1TMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3702.2Semi standard non polar33892256
Azlocillin,1TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O3580.7Semi standard non polar33892256
Azlocillin,1TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3769.2Semi standard non polar33892256
Azlocillin,2TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3735.9Semi standard non polar33892256
Azlocillin,2TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3472.4Standard non polar33892256
Azlocillin,2TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C5402.3Standard polar33892256
Azlocillin,2TMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3673.9Semi standard non polar33892256
Azlocillin,2TMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3471.8Standard non polar33892256
Azlocillin,2TMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C5470.6Standard polar33892256
Azlocillin,2TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3529.1Semi standard non polar33892256
Azlocillin,2TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3506.0Standard non polar33892256
Azlocillin,2TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C5210.3Standard polar33892256
Azlocillin,2TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3623.9Semi standard non polar33892256
Azlocillin,2TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3518.9Standard non polar33892256
Azlocillin,2TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O5404.1Standard polar33892256
Azlocillin,2TMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3466.9Semi standard non polar33892256
Azlocillin,2TMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3512.6Standard non polar33892256
Azlocillin,2TMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O5221.3Standard polar33892256
Azlocillin,2TMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3521.6Semi standard non polar33892256
Azlocillin,2TMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3548.1Standard non polar33892256
Azlocillin,2TMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O5152.3Standard polar33892256
Azlocillin,3TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3632.7Semi standard non polar33892256
Azlocillin,3TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3537.4Standard non polar33892256
Azlocillin,3TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C4988.0Standard polar33892256
Azlocillin,3TMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3514.3Semi standard non polar33892256
Azlocillin,3TMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3570.3Standard non polar33892256
Azlocillin,3TMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C4789.3Standard polar33892256
Azlocillin,3TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3467.5Semi standard non polar33892256
Azlocillin,3TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3539.1Standard non polar33892256
Azlocillin,3TMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C4881.9Standard polar33892256
Azlocillin,3TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3452.2Semi standard non polar33892256
Azlocillin,3TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O3601.6Standard non polar33892256
Azlocillin,3TMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O4860.9Standard polar33892256
Azlocillin,4TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3459.1Semi standard non polar33892256
Azlocillin,4TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C3624.1Standard non polar33892256
Azlocillin,4TMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C4486.8Standard polar33892256
Azlocillin,1TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4072.1Semi standard non polar33892256
Azlocillin,1TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3941.8Semi standard non polar33892256
Azlocillin,1TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O3838.6Semi standard non polar33892256
Azlocillin,1TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O4012.3Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4133.6Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3911.6Standard non polar33892256
Azlocillin,2TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C5393.1Standard polar33892256
Azlocillin,2TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4069.6Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3898.7Standard non polar33892256
Azlocillin,2TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C5436.7Standard polar33892256
Azlocillin,2TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3999.1Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3915.2Standard non polar33892256
Azlocillin,2TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C5269.2Standard polar33892256
Azlocillin,2TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O4050.4Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3945.7Standard non polar33892256
Azlocillin,2TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O5377.7Standard polar33892256
Azlocillin,2TBDMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3905.9Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3899.2Standard non polar33892256
Azlocillin,2TBDMS,isomer #5CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O5257.0Standard polar33892256
Azlocillin,2TBDMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3962.3Semi standard non polar33892256
Azlocillin,2TBDMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O3949.6Standard non polar33892256
Azlocillin,2TBDMS,isomer #6CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O5210.3Standard polar33892256
Azlocillin,3TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4186.7Semi standard non polar33892256
Azlocillin,3TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4150.9Standard non polar33892256
Azlocillin,3TBDMS,isomer #1CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCNC3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C5066.2Standard polar33892256
Azlocillin,3TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4100.2Semi standard non polar33892256
Azlocillin,3TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4162.0Standard non polar33892256
Azlocillin,3TBDMS,isomer #2CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4912.7Standard polar33892256
Azlocillin,3TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4042.6Semi standard non polar33892256
Azlocillin,3TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4112.6Standard non polar33892256
Azlocillin,3TBDMS,isomer #3CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C4971.9Standard polar33892256
Azlocillin,3TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O4037.7Semi standard non polar33892256
Azlocillin,3TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O4172.8Standard non polar33892256
Azlocillin,3TBDMS,isomer #4CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O4960.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Azlocillin GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9770100000-8492b9b1630f98f790e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azlocillin GC-MS (1 TMS) - 70eV, Positivesplash10-0006-2090000000-7ac30823250a688befa12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azlocillin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azlocillin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 10V, Positive-QTOFsplash10-000i-9211100000-386db4fc343ba0cb9fe42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 20V, Positive-QTOFsplash10-000i-9100000000-e2e66b83eab9cb055d8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 40V, Positive-QTOFsplash10-00kr-9000000000-227c79047a0dfcc73d8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 10V, Negative-QTOFsplash10-014i-1009100000-a664da387030dc08745f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 20V, Negative-QTOFsplash10-014l-4119100000-f877d479d0e5f892a5e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 40V, Negative-QTOFsplash10-0006-9000000000-66f3e846633855262d342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 10V, Positive-QTOFsplash10-03di-0924300000-a8929cfd6ecdfa5c7b6a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 20V, Positive-QTOFsplash10-03dr-9652100000-beb18aca53a37bb14d862021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 40V, Positive-QTOFsplash10-03di-4901100000-a09421560a7ba18c3b012021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 10V, Negative-QTOFsplash10-001i-0203900000-b8104d8386d5f1e5e3002021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 20V, Negative-QTOFsplash10-0002-4319200000-9d0bf49e9f38fa74d9702021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azlocillin 40V, Negative-QTOFsplash10-0006-9300000000-b8e310b7abfb83cddd4f2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01061 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01061 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01061
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4980416
KEGG Compound IDC06839
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzlocillin
METLIN IDNot Available
PubChem Compound6479523
PDB IDNot Available
ChEBI ID2956
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wright AJ: The penicillins. Mayo Clin Proc. 1999 Mar;74(3):290-307. [PubMed:10090000 ]