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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2022-02-06 03:11:53 UTC
NP-MRD IDNP0001311
Secondary Accession NumbersNone
Natural Product Identification
Common NameSucrose
DescriptionSucrose is a nonreducing disaccharide composed of glucose and fructose linked via their anomeric carbons. It is obtained commercially from sugarcane, sugar beet (beta vulgaris), and other plants and used extensively as a food and a sweetener. Sucrose is derived by crushing and extraction of sugarcane (Saccharum officinarum) with water or extraction of the sugar beet (Beta vulgaris) with water, evaporating, and purifying with lime, carbon, and various liquids. Sucrose is also obtainable from sorghum. Sucrose occurs in low percentages in honey and maple syrup. Sucrose is used as a sweetener in foods and soft drinks, in the manufacture of syrups, in invert sugar, confectionery, preserves and jams, demulcent, pharmaceutical products, and caramel. Sucrose is also a chemical intermediate for detergents, emulsifying agents, and other sucrose derivatives. Sucrose is wiidespread in seeds, leaves, fruits, flowers and roots of plants, where it functions as an energy store for metabolism and as a carbon source for biosynthesis. The annual world production of sucrose is in excess of 90 million tons mainly from the juice of sugar cane (20%) and sugar beet (17%). In addition to its use as a sweetner, sucrose is used in food products as a preservative, antioxidant, moisture control agent, stabilizer and thickening agent.
Structure
Thumb
Synonyms
ValueSource
1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranosideChEBI
beta-D-Fruf-(21)-alpha-D-GLCPChEBI
Cane sugarChEBI
SacarosaChEBI
SaccharoseChEBI
SacharoseChEBI
Table sugarChEBI
White sugarChEBI
White soft sugarKegg
Sugar, compressibleKegg
Sugar, confectioner'sKegg
Sugar spheresKegg
Sucrose, purifiedKegg
1-a-D-Glucopyranosyl-2-b-D-fructofuranosideGenerator
1-Α-D-glucopyranosyl-2-β-D-fructofuranosideGenerator
b-D-Fruf-(21)-a-D-GLCPGenerator
Β-D-fruf-(21)-α-D-GLCPGenerator
(+)-SucroseHMDB
b -D-Fructofuranosyl a-D-glucopyranosideHMDB
D-(+)-SaccharoseHMDB
D-(+)-SucroseHMDB
D-SucroseHMDB
SaccharumHMDB
SugarHMDB
Chemical FormulaC12H22O11
Average Mass342.2965 Da
Monoisotopic Mass342.11621 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Namesucrose
CAS Registry Number57-50-1
SMILES
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChI KeyCZMRCDWAGMRECN-UGDNZRGBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-02-09View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, experimental)Ahselim2022-02-09View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)V.dorna832021-08-08View Spectrum
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abramis bramaFooDB
Acanthopanax senticosusKNApSAcK Database
Acanthospermum hispidumLOTUS Database
Acer saccharumKNApSAcK Database
AcipenseridaeFooDB
Aconitum japonicumLOTUS Database
Actaea dahuricaLOTUS Database
Actinidia argutaLOTUS Database
Actinidia chinensisFooDB
Agaricus bisporusFooDB
AgaveFooDB
Agave americanaLOTUS Database
Ajuga reptansKNApSAcK Database
Allium ampeloprasumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium suworowiiLOTUS Database
Aloe veraKNApSAcK Database
AmaranthusFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anarhichas lupusFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Angelica keiskeiLOTUS Database
Angelica sinensisLOTUS Database
AnguilliformesFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona squamosaFooDB
Anoectochilus formosanusLOTUS Database
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arabidopsis thalianaKNApSAcK Database
Arachis hypogaeaFooDB
Arachniodes standishiiLOTUS Database
Arbutus unedoLOTUS Database
Aristolochia arcuataLOTUS Database
Aristolochia baeticaLOTUS Database
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artocarpus heterophyllusFooDB
Ascoseira mirabilisLOTUS Database
Asparagus officinalisFooDB
    • Graeme A. King, Kate G. Henderson, Erin M. O'Donoghue, Wilhelmina Martin, Ross E. Lill. Flavour a...
AstacideaFooDB
Astragalus membranaceusKNApSAcK Database
Astragalus mongholicusKNApSAcK Database
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Belone beloneFooDB
Berchemia racemosaLOTUS Database
Bertholletia excelsaFooDB
Beta vulgarisKNApSAcK Database
Beta vulgaris ssp. ciclaFooDB
Boerhavia diffusaLOTUS Database
Bolboschoenus maritimusLOTUS Database
Bos taurusFooDB
BrachyuraFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaKNApSAcK Database
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. rapaFooDB
Bryum capillareLOTUS Database
Buddleja cordataLOTUS Database
Buddleja yunnanensisLOTUS Database
Bunium incrassatumLOTUS Database
Byrsonima crassifoliaFooDB
Cajanus cajanLOTUS Database
Canavalia ensiformisLOTUS Database
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capsicum annuumFooDB
Caragana microphyllaKNApSAcK Database
Carica papayaKNApSAcK Database
Carica papaya L.FooDB
CarideaFooDB
Carthamus tinctoriusFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea sativaFooDB
Castela tortuosaLOTUS Database
Catharanthus roseusLOTUS Database
Centaurea pseudoscabiosaLOTUS Database
Cephalanthus occidentalisLOTUS Database
Ceratonia siliquaFooDB
Chlamydomonas reinhardtiiLOTUS Database
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus limonFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Clerodendrum mandarinorumLOTUS Database
ClupeinaeFooDB
Cnidium officinaleLOTUS Database
Cocos nuciferaFooDB
Codonopsis pilosulaLOTUS Database
Coffea arabicaKNApSAcK Database
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colchicum schimperiLOTUS Database
Colocasia esculentaFooDB
ColumbidaeFooDB
Cordia trichotomaLOTUS Database
CoregonusFooDB
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crassostrea virginicaFooDB
Crateva religiosaFooDB
Crescentia alataLOTUS Database
Croton megalocarpusLOTUS Database
Cucumis meloFooDB
Cucumis sativusKNApSAcK Database
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita foetidissimaLOTUS Database
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Curculigo orchioidesLOTUS Database
Curcuma domesticaKNApSAcK Database
Curcuma longaFooDB
Cyanthillium cinereumLOTUS Database
CyclopteridaeFooDB
Cydonia oblongaFooDB
Cymbopogon martiniiLOTUS Database
Cynara scolymusFooDB
Cyperus esculentusLOTUS Database
Dalbergia melanoxylonLOTUS Database
Daphne oleoidesLOTUS Database
Daphnia pulexLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
    • David M. Alabran, and Ahmed F. Mabrouk. Carrot flavor. Sugars and free nitrogenous compounds in f...
Dendrobium tosaenseLOTUS Database
Dendrolycopodium obscurumLOTUS Database
Derris oblongaKNApSAcK Database
Detarium microcarpumLOTUS Database
Digitalis lanataLOTUS Database
DioscoreaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Dipsacus asperoidesKNApSAcK Database
Dipsacus inermisLOTUS Database
Dorstenia brasiliensisLOTUS Database
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Eleutherococcus senticosusPlant
Elliottia paniculataLOTUS Database
EngraulidaeFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eschweilera coriaceaLOTUS Database
Esox luciusFooDB
EucheumaFooDB
Euonymus europaeaLOTUS Database
Euphorbia ebracteolataLOTUS Database
Euphorbia kansuiLOTUS Database
Euphorbia lagascaeLOTUS Database
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Feijoa sellowianaFooDB
Ferulopsis hystrixLOTUS Database
Ficus caricaFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Fritillaria unibracteataKNApSAcK Database
GadiformesFooDB
GadusFooDB
Gallus gallusFooDB
Gastrodia elataKNApSAcK Database
GastropodaFooDB
Genista corsicaKNApSAcK Database
Geranium pratenseLOTUS Database
Geum rivaleLOTUS Database
Ginkgo bilobaFooDB
Glycine maxKNApSAcK Database
Glycyrrhiza glabraLOTUS Database
GossypiumFooDB
Gossypium hirsutumKNApSAcK Database
Grifola frondosaFooDB
Haplophyllum ramosissimumLOTUS Database
Hedysarum sikkimenseLOTUS Database
Helianthus annuusKNApSAcK Database
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
HippoglossusFooDB
Hippoglossus hippoglossusFooDB
Hippophae rhamnoidesFooDB
Homarus americanusFooDB
Homo sapiensLOTUS Database
Hordeum vulgareFooDB
Hypericum perforatumLOTUS Database
Ilex paraguariensisLOTUS Database
Ipomoea batatasFooDB
Iris nigricansLOTUS Database
Isatis indigoticaKNApSAcK Database
Isatis tinctoriaPlant
Jacaranda acutifoliaLOTUS Database
JuglansFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Juncus effususLOTUS Database
Lactuca sativaFooDB
Lagopus mutaFooDB
Lamium amplexicauleLOTUS Database
Lancea tibeticaLOTUS Database
Lemna aequinoctialisLOTUS Database
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
Lepidium virginicumLOTUS Database
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Ligularia nanchuanicaLOTUS Database
Ligusticum lucidumLOTUS Database
Ligusticum porteriLOTUS Database
Lilium japonicumLOTUS Database
Limanda limandaFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Litoria verreauxiiLOTUS Database
Lota lotaFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Maclura pomiferaLOTUS Database
Mahonia repensLOTUS Database
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Marsdenia tomentosaKNApSAcK Database
Maytenus senegalensisLOTUS Database
Medicago sativaKNApSAcK Database
Melanogrammus aeglefinusFooDB
Meleagris gallopavoFooDB
Mentha arvensisLOTUS Database
Merlangius merlangusFooDB
Microcos paniculataLOTUS Database
Micromesistius poutassouFooDB
Microstomus kittFooDB
Molva molvaFooDB
Momordica cochinchinensisLOTUS Database
MorchellaceaeFooDB
Morus albaLOTUS Database
Musa acuminataFooDB
Musa x paradisiacaFooDB
Mycoplasmopsis bovisLOTUS Database
Myristica fragransFooDB
Myrothamnus flabellifoliaLOTUS Database
MytilidaeFooDB
Nelumbo nuciferaFooDB
NephropidaeFooDB
Nephrops norvegicusFooDB
Nicotiana sylvestrisKNApSAcK Database
Nicotiana tabacumLOTUS Database
Nigella sativaLOTUS Database
Notopterygium franchetiiLOTUS Database
Notopterygium incisumKNApSAcK Database
Nuphar luteaFooDB
Ocimum basilicumFooDB
Octopus vulgarisFooDB
Olea europaeaFooDB
Oncorhynchus ketaFooDB
Oncorhynchus kisutchFooDB
Oncorhynchus mykissFooDB
Oncorhynchus nerkaFooDB
Oncorhynchus tshawytschaFooDB
Onobrychis viciifoliaLOTUS Database
Onychium contiguumLOTUS Database
Onychium japonicumLOTUS Database
OpuntiaFooDB
Opuntia ficus-indicaLOTUS Database
Opuntia macrorhizaFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
Oryza rufipogonFooDB
Oryza sativaKNApSAcK Database
OsmeridaeFooDB
Ovis ariesFooDB
Paeonia peregrinaKNApSAcK Database
Panax ginsengKNApSAcK Database
Panax quinquefoliumKNApSAcK Database
Panax quinquefoliusPlant
Pangium eduleFooDB
Panicum miliaceumFooDB
PapaverFooDB
Paris polyphyllaLOTUS Database
Passiflora edulisFooDB
Passiflora foetidaLOTUS Database
Passiflora oerstediiLOTUS Database
Pastinaca sativaFooDB
PectinidaeFooDB
Pediomelum esculentumFooDB
PerciformesFooDB
Persea americanaFooDB
Petroselinum crispumKNApSAcK Database
Phaseolus lunatusLOTUS Database
Phaseolus vulgarisKNApSAcK Database
Phoenix dactyliferaFooDB
Phragmites australisLOTUS Database
Phyllanthus sellowianusKNApSAcK Database
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytelephas aequatorialisLOTUS Database
Picea abiesKNApSAcK Database
Pimpinella anisumFooDB
Pimpinella anisum L.KNApSAcK Database
PinusFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Plantago asiaticaKNApSAcK Database
Plantago lanceolataKNApSAcK Database
Platycodon grandiflorusLOTUS Database
PleuronectidaeFooDB
PleuronectiformesFooDB
Pleurotus ostreatusFooDB
Plinia caulifloraLOTUS Database
PollachiusFooDB
Polygala fruticosaLOTUS Database
Polygala japonicaLOTUS Database
Polytrichum communeKNApSAcK Database
Populus albaLOTUS Database
Populus nigraLOTUS Database
Populus tremulaLOTUS Database
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus aviumKNApSAcK Database
Prunus avium L.FooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus virginianaFooDB
Pseudostellaria heterophyllaLOTUS Database
Psidium guajavaFooDB
Pteris multifidaKNApSAcK Database
Pteryxia terebinthinaLOTUS Database
Punica granatumKNApSAcK Database
Pyrrosia linguaKNApSAcK Database
Pyrrosia sheareriKNApSAcK Database
Pyrus communisFooDB
Quercus castaneifoliaLOTUS Database
RanidaeFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Rehmannia glutinosaLOTUS Database
Reinhardtius hippoglossoidesFooDB
Rheum rhabarbarumFooDB
Rhodiola crenulataKNApSAcK Database
Rhodiola kirilowiiKNApSAcK Database
Rhodiola roseaKNApSAcK Database
Rhodobryum ontarienseLOTUS Database
Rhus chinensisLOTUS Database
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Robinsonecio gerberifoliusKNApSAcK Database
Roldana angulifoliaLOTUS Database
Roldana lineolataLOTUS Database
Roldana lobataLOTUS Database
RosaFooDB
Rubus idaeusFooDB
Rubus spectabilisFooDB
Rumex acetosaFooDB
Saccharina japonicaFooDB
Saccharum officinarumKNApSAcK Database
Salacia oblongaLOTUS Database
Salacia reticulataLOTUS Database
Salmonella entericaLOTUS Database
SalmonidaeFooDB
Salsola collinaLOTUS Database
SalvelinusFooDB
Salvelinus namaycushFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Sander luciopercaFooDB
Saposhnikovia divaricataKNApSAcK Database
Saussurea costusLOTUS Database
Scaphium affineLOTUS Database
ScombridaeFooDB
Scophthalmus maximusFooDB
Scorzonera hispanicaFooDB
Scrophularia nodosaLOTUS Database
Scutellaria baicalensisKNApSAcK Database
Sebastes alutusFooDB
Sebastes viviparusFooDB
Sebertia acuminataKNApSAcK Database
Secale cerealeFooDB
Sechium eduleFooDB
Senecio scandensLOTUS Database
Senna siameaLOTUS Database
Sesamum indicumFooDB
Silene conoideaLOTUS Database
SiluriformesFooDB
Simmondsia chinensisLOTUS Database
Sinapis albaFooDB
Smallanthus maculatusLOTUS Database
Solanum lycopersicumKNApSAcK Database
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumKNApSAcK Database
SoleidaeFooDB
Sophora flavescensLOTUS Database
Sophora tonkinensisLOTUS Database
Sorghum bicolorKNApSAcK Database
Sphaerotrichia divaricataLOTUS Database
Spinacia oleraceaFooDB
Squalus acanthiasFooDB
Stenodus leucichthysFooDB
Stevia rebaudianaPlant
Suaeda aegyptiacaLOTUS Database
Sus scrofa domesticaFooDB
Symplocos caudataKNApSAcK Database
Syzygium aromaticumFooDB
Tadehagi triquetrumLOTUS Database
Tamarindus indicaFooDB
Tamarix aphyllaLOTUS Database
Taraxacum officinaleKNApSAcK Database
Taxus baccataLOTUS Database
Tecoma stansLOTUS Database
Tetrapleura tetrapteraLOTUS Database
Teucrium poliumLOTUS Database
Thalictrum aquilegifoliumLOTUS Database
Thalictrum podocarpumLOTUS Database
Theobroma cacaoFooDB
ThunnusFooDB
Tilia L.FooDB
Tillandsia usneoidesLOTUS Database
Torilis japonicaLOTUS Database
Tragopogon pratensisLOTUS Database
Tribulus cistoidesLOTUS Database
Trigonella foenum-graecumFooDB
Trisopterus esmarkiiFooDB
TriticumFooDB
Triticum aestivumKNApSAcK Database
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Trypanosoma bruceiLOTUS Database
Tulipa turkestanicaLOTUS Database
Turnera diffusaLOTUS Database
Tylosema esculentumLOTUS Database
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium vitis-idaeaFooDB
Veratrum albumKNApSAcK Database
Vicia fabaLOTUS Database
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna unguiculataLOTUS Database
Vigna unguiculata ssp. unguiculataFooDB
Vitex donianaLOTUS Database
VitisFooDB
Vitis rotundifoliaFooDB
Vitis vinifera L.FooDB
Withania somniferaLOTUS Database
Woodfordia fruticosaLOTUS Database
Xylocarpus granatumLOTUS Database
Xylopia poilaneiKNApSAcK Database
Zanthoxylum martinicenseLOTUS Database
Zea maysKNApSAcK Database
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Ziziphus jujubaLOTUS Database
Ziziphus spina-christiLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point185.5 °CNot Available
Boiling Point697.11 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2100 mg/mLNot Available
LogP-3.70Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility824 g/LALOGPS
logP-2.6ALOGPS
logP-4.5ChemAxon
logS0.38ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.77 m³·mol⁻¹ChemAxon
Polarizability31.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000258
DrugBank IDDB02772
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003715
KNApSAcK IDC00001151
Chemspider ID5768
KEGG Compound IDC00089
BioCyc IDSUCROSE
BiGG IDNot Available
Wikipedia LinkSucrose
METLIN IDNot Available
PubChem Compound5988
PDB IDNot Available
ChEBI ID17992
Good Scents IDrw1661521
References
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
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