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Showing Compound Mabioside C (FDB020448)

Record Information
Version1.0
Creation date2010-04-08 22:15:02 UTC
Update date2019-11-26 03:18:57 UTC
Primary IDFDB020448
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMabioside C
DescriptionMabioside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Mabioside C.
CAS Number156980-54-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.96ALOGPS
logP3.11ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity199.37 m³·mol⁻¹ChemAxon
Polarizability86.85 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC42H64O14
IUPAC name(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione
InChI IdentifierInChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1
InChI KeyMRRXLUATSGZGMZ-BDLJIMIMSA-N
Isomeric SMILES[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C
Average Molecular Weight792.9492
Monoisotopic Molecular Weight792.429606756
Classification
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpene lactone
  • Diterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMabioside C, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMabioside C, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMabioside C, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMabioside C, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMabioside C, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMabioside C, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00n4-0000901700-4bf4dbb51a5d866e64da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1101901000-8c22e96c4dac73cc99892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05pc-3211900000-6d39beec3d98d380da2b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000w-2210601900-b9430e8fe27ea1c1acaa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001s-2501900200-c43d988312ca6ac5ceef2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-1101900000-f3d42ba58243628012922017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000902300-f87b9b75e38f316d87a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0907603200-d41036fbe68d1d413eec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9627303000-6960b9adb3c7744911d52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000100900-07c81a20a76d8f84143f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000w-5210218900-ef83bf7e5a54d31667e42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000252200-50b9a5a6262213a7b3612021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40653
CRC / DFC (Dictionary of Food Compounds) IDMSP05-X:MSP05-X
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
Processing...
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