trehalose-trans-methoxy-mono-mycolate (CHEM042437)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:02:49 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042437
Identification
Common Nametrehalose-trans-methoxy-mono-mycolate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3,4,5-Trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoic acidGenerator
Trehalose-trans-methoxy-mono-mycolic acidGenerator
Chemical FormulaC98H190O14
Average Molecular Mass1592.584 g/mol
Monoisotopic Mass1591.416 g/mol
CAS Registry NumberNot Available
IUPAC Name(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoate
Traditional Name(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3
InChI KeyAMROMUFVHNPOEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSaccharolipids
Sub ClassNot Available
Direct ParentSaccharolipids
Alternative Parents
Substituents
  • Saccharolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Hydroxy acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility6.9e-05 g/LALOGPS
logP9.07ALOGPS
logP30ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count85ChemAxon
Refractivity465.22 m³·mol⁻¹ChemAxon
Polarizability212.14 ųChemAxon
Number of Rings3ChemAxon
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, Negativesplash10-02dl-4792470100-d268f0c621999b4c9bd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-046r-4981430100-ad4edf7bf80233414bebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4590000000-acef7dea8f52e006b9d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0121090000-95b2bd1b327551ef7c8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9064250200-124df9dcb09b451f096bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9170100000-b11eda424f0f2db9b94aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0912540000-b664c5e6139323c106c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0912310000-2b58f5b06c84a10baa7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-1943220000-4281b094ffd3c42133c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4140090010-86e5e034799709f2bdcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3501090030-9f6b60cd6f4be2a4dbacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9223120100-82529f2799b029109906Spectrum
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 IDHMDB0304516
FooDB IDFDB031225
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available