Chromomycin A3 (CHEM018945)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:41:22 UTC
Update Date2016-11-09 01:15:54 UTC
Accession NumberCHEM018945
Identification
Common NameChromomycin A3
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H80O27
Average Molecular Mass1185.229 g/mol
Monoisotopic Mass1184.489 g/mol
CAS Registry Number7059-24-7
IUPAC Name(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(carboxyoxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
Traditional Namechromomycin A3
SMILES[H][C@](C)(O)[C@]([H])(O)C(=O)[C@@]([H])(OC)[C@]1([H])CC2=CC3=CC(O[C@@]4([H])C[C@@]([H])(O[C@]5([H])C[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(C)O5)[C@@]([H])(OC(O)=O)[C@@]([H])(C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@](C)(O)[C@@]([H])(OC(C)=O)[C@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)[C@]([H])(O)[C@@]([H])(C)O1
InChI IdentifierInChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1
InChI KeyVWUDFIOZFAFOMW-QUOOOCNJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Anthracene
  • Glycosyl compound
  • 1-naphthol
  • O-glycosyl compound
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Acyloin
  • Beta-hydroxy ketone
  • Oxane
  • Benzenoid
  • Vinylogous acid
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Carbonic acid monoester
  • Carbonic acid derivative
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • 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 Solubility0.39 g/LALOGPS
logP1.57ALOGPS
logP4.07ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area379.57 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity276.92 m³·mol⁻¹ChemAxon
Polarizability118.94 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000352-90ddabc355d988328d34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-3901352671-e3466de0cc0b88a750dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aps-6900012341-108491662b09ee689ad1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-6900000010-4f5a6b94591e03e3b239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ay0-9400002321-f703d701be5fd14b7710Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bb-9200004400-731eaf260b09b982e041Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID20054868
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available