Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:31 UTC
Update Date2022-03-07 02:52:35 UTC
HMDB IDHMDB0030542
Secondary Accession Numbers
  • HMDB30542
Metabolite Identification
Common NameNeohesperidin dihydrochalcone
DescriptionNeohesperidin dihydrochalcone is found in sweet orange. Intensely sweet, 612 times more sweet than sucrose. Acceptable daily intake: 5 mg/kg (1987). Neohesperidin dihydrochalcone is a permitted in EU at low concs. (=10 ppm) for certain applications, e.g. low-alcohol beer. Generally recognised as safe (GRAS) in the USA. Practical use limited by slow development of taste sensation and peculiar aftertaste Neohesperidin dihydrochalcone, sometimes abbreviated to neohesperidin DC or simply NHDC, is an artificial sweetener derived from citrus. The European Union approved NHDC's use as a sweetener in 1994. It has not been approved as a sweetener in the United States. It is sometimes said that NHDC is considered a Generally Recognized as Safe flavour enhancer by the Flavour and Extract Manufacturers' Association, which is a trade group with no legal standing. NHDC has never appeared on the FDA's GRAS listing
Structure
Data?1563862001
Synonyms
ValueSource
e959HMDB
FEMA 3811HMDB
Neohesperidin DCHMDB
Neohesperidin DHCHMDB
Neohesperidine dihydrochalconeHMDB, MeSH
NHDCHMDB
NHDHCHMDB
Neohesperidin dihydrochalconeMeSH
Neohesperidine DCMeSH
Chemical FormulaC28H36O15
Average Molecular Weight612.5764
Monoisotopic Molecular Weight612.205420482
IUPAC Name1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
Traditional Name1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CAS Registry Number20702-77-6
SMILES
COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
InChI Identifier
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
InChI KeyITVGXXMINPYUHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point156.00 to 158.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point927.13 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility342.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.205 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.04 g/LALOGPS
logP0.05ALOGPS
logP0.75ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity143.18 m³·mol⁻¹ChemAxon
Polarizability61.16 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+238.44331661259
DarkChem[M-H]-230.76231661259
DeepCCS[M+H]+238.730932474
DeepCCS[M-H]-236.35430932474
DeepCCS[M-2H]-269.59530932474
DeepCCS[M+Na]+244.61230932474
AllCCS[M+H]+236.032859911
AllCCS[M+H-H2O]+235.032859911
AllCCS[M+NH4]+237.032859911
AllCCS[M+Na]+237.332859911
AllCCS[M-H]-229.432859911
AllCCS[M+Na-2H]-232.332859911
AllCCS[M+HCOO]-235.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neohesperidin dihydrochalconeCOC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C15143.3Standard polar33892256
Neohesperidin dihydrochalconeCOC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C14934.7Standard non polar33892256
Neohesperidin dihydrochalconeCOC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C15259.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neohesperidin dihydrochalcone,1TMS,isomer #1COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C5083.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #2COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5127.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #3COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5127.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #4COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5085.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #5COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5099.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #6COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O5093.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #7COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O5046.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TMS,isomer #8COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O5076.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #1COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C5010.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #10COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5004.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #11COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5009.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #12COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5016.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #13COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4958.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #14COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4998.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #15COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5021.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #16COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5009.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #17COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O5012.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #18COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4951.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #19COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4997.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #2COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C5001.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #20COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5008.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #21COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O4985.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #22COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4925.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #23COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4973.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #24COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O4992.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #25COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4932.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #26COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4979.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #27COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4978.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #28COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4977.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #29COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O4978.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #3COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4975.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #4COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4982.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #5COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4991.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #6COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C4932.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #7COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4974.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #8COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5063.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TMS,isomer #9COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O5035.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #1COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4932.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #10COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4907.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #11COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C4813.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #12COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4877.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #13COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4885.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #14COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4870.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #15COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C4785.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #16COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4847.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #17COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4869.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #18COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C4783.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #19COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4845.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #2COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4901.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #20COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C4846.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #21COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4861.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #22COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C4846.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #23COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4937.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #24COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4915.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #25COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4911.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #26COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4934.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #27COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4855.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #28COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4895.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #29COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4919.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #3COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4881.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #30COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4881.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #31COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4910.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #32COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4821.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #33COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4874.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #34COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4893.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #35COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4880.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #36COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4802.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #37COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4852.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #38COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O4880.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #39COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4802.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #4COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4879.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #40COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4851.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #41COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O4852.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #42COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4864.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #43COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O4853.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #44COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O4931.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #45COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O4914.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #46COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4831.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #47COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4896.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #48COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O4869.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #49COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4783.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #5COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4907.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #50COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4844.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #51COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4844.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #52COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4859.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #53COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O4847.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #54COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O4878.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #55COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4796.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #56COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4860.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #57COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4809.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #58COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4824.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #59COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O4811.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #6COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4820.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #60COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O4806.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #61COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O4820.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #62COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O4810.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #63COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O4861.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #7COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C4875.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #8COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4908.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,3TMS,isomer #9COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C4872.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #1COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5331.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #2COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5359.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #3COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5359.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #4COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5355.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #5COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5369.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #6COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O5369.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #7COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O5316.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #8COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5334.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #1COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C5452.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #10COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5438.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #11COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5449.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #12COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5456.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #13COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5396.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #14COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5410.4Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #15COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5447.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #16COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5445.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #17COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O5446.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #18COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O5377.6Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #19COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5399.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #2COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5442.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #20COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O5436.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #21COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O5422.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #22COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O5357.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #23COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5376.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #24COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O5439.7Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #25COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O5373.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #26COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5391.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #27COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O5399.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #28COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5390.9Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #29COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O5386.0Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #3COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5423.8Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #4COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5438.5Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #5COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5449.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #6COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5384.2Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #7COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O[Si](C)(C)C(C)(C)C5403.1Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #8COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5491.3Semi standard non polar33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #9COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O5458.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (Non-derivatized) - 70eV, Positivesplash10-06xt-8310290000-70c126cb27d33cd6a0f82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-8321219000-3351a2ec5ab3466ee9552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOFsplash10-03di-0000009000-affa0e0ef92b5a22a5532017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOFsplash10-03di-0001009000-828aa8353246f5f4043d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOFsplash10-0udi-0009103000-97bc3acb4370bf9313c92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Negative-QTOFsplash10-03di-0104009000-b0b615464d79fe5387892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0gdi-0930000000-503a25939278999a7d882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0gdi-0930000000-2f58d84bd781c55c70892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0udi-0109000000-2f5e31c9304c57a0d0482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-004i-0926612000-6c559ef36161bac026082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0udi-0119000000-6ebccd6901f09ecbc6b52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-03di-0000009000-842a371da79090657c352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-03di-0000009000-1c0c2ce0aeab9012ac0d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0gdi-0930000000-e234c74c6290f63c36fa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-0udi-0109000000-c286178708e6b654ef6e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-03di-0104009000-025c37838d966e13ad902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-004i-0926612000-cd160b87f3e27f6a3b9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOFsplash10-03di-0104009000-5763211fc3891fd3ff942021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Negative-QTOFsplash10-0ika-3529756000-348c3d61ba60c329ed2b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Negative-QTOFsplash10-0w2a-1935410000-5647dd01a5ce5d1737a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Negative-QTOFsplash10-0udi-9857100000-9eaf26dd3ed05b6365fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Negative-QTOFsplash10-03di-0101139000-245a7c0ba502562d66902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Negative-QTOFsplash10-000i-1951221000-9414417759024670db342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Negative-QTOFsplash10-0553-2910012000-67093ef1fd2eb94ba1c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Positive-QTOFsplash10-05mk-0347932000-1d07f46ccaee0e62e4cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Positive-QTOFsplash10-0a4r-0759400000-412eb003c1a6c468a1ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Positive-QTOFsplash10-0pbj-1934100000-513144f3b70ba577b2702017-09-01Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002416
KNApSAcK IDNot Available
Chemspider ID4298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeohesperidin dihydrochalcone
METLIN IDNot Available
PubChem Compound4453
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .