Phomopsin B (CHEM032233)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:14:14 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032233
Identification
Common NamePhomopsin B
ClassSmall Molecule
DescriptionMycotoxin from Phomopsis leptostromiformis
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-2-{[(2E)-2-[({1-[3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylpent-2-en-1-ylidene]amino}but-2-enedioateGenerator
Chemical FormulaC36H46N6O12
Average Molecular Mass754.783 g/mol
Monoisotopic Mass754.317 g/mol
CAS Registry Number64925-81-1
IUPAC Name(2E)-2-[(2E)-2-({1-[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}formamido)-3-methylpent-2-enamido]but-2-enedioic acid
Traditional Name(2E)-2-[(2E)-2-({1-[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl}formamido)-3-methylpent-2-enamido]but-2-enedioic acid
SMILESCC\C(C)=C(\NC(=O)C1C=CCN1C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)C2=CC(OC1(C)CC)=C(O)C=C2)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+
InChI KeyFHJKRASPFQAQCV-VGBCPRNWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrroline carboxylic acid or derivatives
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • N-acyl-amine
  • Vinylogous amide
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Secondary carboxylic acid amide
  • Lactam
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Azacycle
  • Oxacycle
  • Carboxylic acid
  • Secondary amine
  • Ether
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP1.4ALOGPS
logP-3.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)1.98ChemAxon
pKa (Strongest Basic)7.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area273.03 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity192.8 m³·mol⁻¹ChemAxon
Polarizability73.74 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0002900300-db098bc34350e7692519Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052u-0131110900-417ab2ff9307907d5d72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-8798410200-305ed2ca9d0a9f35a9e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-071j-6950000000-446a0cae0c577f581cc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0120441900-4ac17a6f1e77ecb2fea1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052o-3322115900-941823916d2e7e53b69aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-029x-9878440000-fcf594c7c02816d1aacbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038884
FooDB IDFDB018342
Phenol Explorer IDNot Available
KNApSAcK IDC00034139
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752487
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.