Record Information
Version1.0
Creation date2010-04-08 22:13:11 UTC
Update date2018-05-29 01:32:26 UTC
Primary IDFDB017588
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePediocin AcH
DescriptionPediocin AcH belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Pediocin AcH is possibly neutral.
CAS Number111745-56-3
Structure
Thumb
Synonyms
SynonymSource
Pediocin achMeSH
PedAMeSH
Pediocin pa-1MeSH
Pediocin AcHdb_source
Predicted Properties
PropertyValueSource
Chemical FormulaC196H297N61O60S5
IUPAC name
InChI IdentifierInChI=1S/C196H297N61O60S5/c1-18-92(7)155(190(310)242-130(65-142(206)269)181(301)241-129(64-141(205)268)171(291)215-75-145(272)224-94(9)161(281)233-121(50-55-322-17)174(294)225-95(10)162(282)236-125(59-105-69-212-116-36-23-21-33-112(105)116)177(297)227-97(12)163(283)254-157(98(13)260)187(307)220-73-144(271)213-74-146(273)230-126(61-107-71-209-88-222-107)179(299)235-120(48-49-139(203)266)167(287)214-79-150(277)232-132(66-143(207)270)195(315)317-196(316)138(86-321)249-176(296)119(39-27-31-54-200)234-166(286)114(202)60-106-70-208-87-221-106)253-191(311)156(93(8)19-2)252-186(306)137(85-320)248-193(313)159(100(15)262)257-194(314)160(101(16)263)255-164(284)96(11)226-173(293)117(37-25-29-52-198)228-147(274)76-217-169(289)124(58-104-68-211-115-35-22-20-32-111(104)115)239-182(302)131(67-152(279)280)243-188(308)154(91(5)6)251-184(304)134(82-259)245-185(305)136(84-319)246-183(303)133(81-258)244-180(300)127(62-108-72-210-89-223-108)240-175(295)118(38-26-30-53-199)229-148(275)77-219-172(292)135(83-318)247-192(312)158(99(14)261)256-189(309)153(90(3)4)250-151(278)80-218-170(290)128(63-140(204)267)231-149(276)78-216-168(288)122(56-102-40-44-109(264)45-41-102)238-178(298)123(57-103-42-46-110(265)47-43-103)237-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,106-108,113-114,117-138,153-160,211-212,258-265,318-321H,18-19,24-31,34,37-39,48-67,73-86,197-202H2,1-17H3,(H2,203,266)(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H,213,271)(H,214,287)(H,215,291)(H,216,288)(H,217,289)(H,218,290)(H,219,292)(H,220,307)(H,224,272)(H,225,294)(H,226,293)(H,227,297)(H,228,274)(H,229,275)(H,230,273)(H,231,276)(H,232,277)(H,233,281)(H,234,286)(H,235,299)(H,236,282)(H,237,285)(H,238,298)(H,239,302)(H,240,295)(H,241,301)(H,242,310)(H,243,308)(H,244,300)(H,245,305)(H,246,303)(H,247,312)(H,248,313)(H,249,296)(H,250,278)(H,251,304)(H,252,306)(H,253,311)(H,254,283)(H,255,284)(H,256,309)(H,257,314)(H,279,280)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,106?,107?,108?,113-,114-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1
InChI KeyFLTWKHKMXZLDNR-CVMNUACMSA-N
Isomeric SMILES[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(C)N=C(O)CN=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CS)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CCCCN)N=C(O)CN=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CS)N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC1([H])C=NC=N1)N=C(O)[C@]([H])(CCCCN)N=C(O)CN=C(O)[C@]([H])(CS)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]([H])(CC(O)=N)N=C(O)CN=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N)CCCCN)C(C)C)[C@@]([H])(C)O)C(C)C)[C@@]([H])(C)O)[C@@]([H])(C)O)[C@@]([H])(C)CC)[C@@]([H])(C)CC)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(CC1([H])C=NC=N1)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(=O)OC(=O)[C@]([H])(CS)N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(N)CC1([H])C=NC=N1
Average Molecular Weight4628.2
Monoisotopic Molecular Weight4625.066781877
Classification
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Glutamine or derivatives
  • Isoleucine or derivatives
  • Aspartic acid or derivatives
  • Asparagine or derivatives
  • Methionine or derivatives
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Serine or derivatives
  • Cysteine or derivatives
  • Triptan
  • Alpha-amino acid amide
  • Alanine or derivatives
  • 3-alkylindole
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Substituted pyrrole
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Imidazole
  • Carboxylic acid anhydride
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16131130
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKYF55-I:KYJ08-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference