Xanthan gum

Basic Info

FADB-China IDC0177
Substance NameThickening agent
Substance Chinese Name增稠剂
Molecular NameXanthan gum
Molecular Chinese Name黄原胶
2D StructureNo image
CAS NumberNone
PubChem CID131750926
FormulaC36H58O29P2
IUPAC Name6-[6-[6-(acetyloxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
InChI KeyKCOUXTVJDWNYJS-UHFFFAOYSA-N
InChIInChI=1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)
Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O

Isomeric SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            Corn sugar gum
        
            E415
        
            XC Polymer
        
            Gum xanthan
        
            Biozan R
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight1016.8
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count29
Rotatable Bond Count17
Complexity1670
Monoisotopic Mass1016.25389984
Exact Mass1016.25389984
XLogP-9.5
Formal Charge0
Heavy Atom Count67
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count26
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.6265
Human Intestinal AbsorptionHIA-0.9502
Caco-2 PermeabilityCaco2-0.8110
P-glycoprotein SubstrateSubstrate0.6546
P-glycoprotein InhibitorNon-inhibitor0.7010
Non-inhibitor0.9596
Renal Organic Cation TransporterNon-inhibitor0.8783
Distribution
Subcellular localizationMitochondria0.7221
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8311
CYP450 2D6 SubstrateNon-substrate0.8499
CYP450 3A4 SubstrateSubstrate0.5115
CYP450 1A2 InhibitorNon-inhibitor0.8910
CYP450 2C9 InhibitorNon-inhibitor0.9262
CYP450 2D6 InhibitorNon-inhibitor0.9317
CYP450 2C19 InhibitorNon-inhibitor0.9136
CYP450 3A4 InhibitorNon-inhibitor0.9276
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9688
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9698
Non-inhibitor0.6740
AMES ToxicityNon AMES toxic0.5466
CarcinogensNon-carcinogens0.9307
Fish ToxicityHigh FHMT0.7954
Tetrahymena Pyriformis ToxicityHigh TPT0.9155
Honey Bee ToxicityHigh HBT0.7180
BiodegradationNot ready biodegradable0.9749
Acute Oral ToxicityIII0.4765
Carcinogenicity (Three-class)Non-required0.7254

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3629LogS
Caco-2 Permeability-0.9554LogPapp, cm/s
Rat Acute Toxicity2.7268LD50, mol/kg
Fish Toxicity1.6683pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1931pIGC50, ug/L

Related Foods

FADB-China ID F0012
Food Image No Pictures
Food Name Pastry
Food Chinese Name 糕点
Food Type Processed food
References List of food additives that may be easily abused in food (first batch)

References

TitleDOI/PubMed/ISSN
Rapid and non-invasive detection and imaging of the hydrocolloid-injected prawns with low-field NMR and MRI. 29037672
List of food additives that may be easily abused in food (first batch)