ferribactin (PAMDB120379)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120379
Identification
Name: ferribactin
Description:Ferribactin is an intermediate in the biosynthesis of pyoverdine I, the type of pyoverdine that is synthesized by Pseudomonas aeruginosa .
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C56H90N18O21
Average Molecular Weight: 1351.435
Monoisotopic Molecular Weight: 1350.6528
InChI Key: XXKMKYGWXRCAHF-DTIVLPDMSA-N
InChI:InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/t29?,30?,33?,34?,35?,36?,37?,38-,39?,40?,41?,43?,44?/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(O)C1(NC(C(NC(=O)C(CCCN(C=O)O)NC(=O)C(CCCCNC(=O)1)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(NC(C(CO)NC(C3(CCNC(C(NC(CCC(C(=O)O)N)=O)CC2(C=CC(O)=CC=2))=N3))=O)=O)CCCNC(=N)N)C(C)O)=O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Cyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • 1,4,5,6-tetrahydropyrimidine
  • Hydropyrimidine
  • Imidolactam
  • Monocyclic benzene moiety
  • Cyclic carboximidic acid
  • Hydroxamic acid
  • Amino acid or derivatives
  • Guanidine
  • Amino acid
  • Secondary alcohol
  • Amidine
  • Carboxylic acid amidine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Imine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • a pyoverdine (CPD-12098)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight1351.441 g/molPubChem
XLogP3-AA-9.6 PubChem
Hydrogen Bond Donor Count22 PubChem
Hydrogen Bond Acceptor Count24 PubChem
Rotatable Bond Count34 PubChem
Exact Mass1350.653 g/molPubChem
Monoisotopic Mass1350.653 g/molPubChem
Topological Polar Surface Area625 A^2PubChem
Heavy Atom Count95 PubChem
Formal Charge0 PubChem
Complexity2650 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 PubChem
Undefined Atom Stereocenter Count12 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
L-glutamate + L-Tyrosine + L-2,4-diaminobutanoate + L-Serine + L-arginine + N5-formyl-N5-hydroxy-L-ornithine + L-lysine + L-Threonine → Hydrogen ion + ferribactin + Water
ferribactin + Oxygen → pyoverdine I + Water
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PUBCHEM45479514