Standard Compound Records

Database Entry: cq_00272

2D-Structure

3D-Structure

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Basic Information

Name:Xylitol
Synonyms:Xylitol;12426-00-5;37191-59-6;4-01-00-02832 (Beilstein Handbook Reference);7313-55-5;75398-81-1;84709-42-2;87-99-0;BRN 1720523;EINECS 201-788-0;Eutrit;Kannit;Klinit;NSC 25283;Newtol;XYLITOL;Xylite;Xylite (sugar);Xylitol [USAN];Xyliton;(2R,4R)-pentane-1,2,3,4,5-pentol;1,2,3,4,5-Pentahydroxypentane;Adonite Ribitol;Adonitol;Arabinitol;D(+)-ARABITOL;D-(+)-Arabinitol;D-(+)-Arabitol;D-(-)-Arabitol;D-Arabinitol;D-Arabitol;D-Ribitol;D-XYLITOL;L(-)-Arabitol;L-(+)-Arabitol;L-(-)-Arabinitol;L-(-)-Arabitol;L-Arabinitol;L-Arabitol;L-Arabitol > 99;Pentitol;Ribitol;Ribitol = Adonitol;Xylit;adonitol for biochemistry;meso-xylitol;(2S,4R)-pentane-1,2,3,4,5-pentol
Molecular Weight:152.14578
Formula:C5H12O5
CAS:12426-00-5;37191-59-6;7313-55-5;75398-81-1;84709-42-2;87-99-0
Isomeric SMILES:C([C@@H](C([C@@H](CO)O)O)O)O
Canonical SMILES:C(C(C(C(CO)O)O)O)O
InChI:InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
Experimental Water Solubility:642 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:659 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.52 [Predicted by ALOGPS]; -3.2 [Predicted by PubChem via XLOGP]; -2.56 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00379
PubChem SID:149920
PubChem CID:6912
ChemIDplus:000087990
CHEBI:17151
HMDB:|HMDB02917|
PDB Component ID:|XYL|
MetaCyc ID:|CPD-496||XYLITOL||RIBITOL||L-ARABITOL|
UM-BBD ID:
BMRB ID:|xylitol|

NMR related

MMCD Experimental_NMR: expnmr_00131 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2181020,13,6,71164.471.455N_AN_A
2C3201118,22,15,103372.473.729N_AN_A
3C3221220,21,17,125573.073.974N_AN_A
4C3211122,19,16,114372.469.926N_AN_A
5C2191021,14,8,92164.467.914N_AN_A
6O13718,166N_AN_AN_AN_A
7O15820,388N_AN_AN_AN_A
8O17922,51010N_AN_AN_AN_A
9O16821,498N_AN_AN_AN_A
10O14719,276N_AN_AN_AN_A
11H6418N_AN_A3.5554.406N_AN_A
12H7418N_AN_A3.8055.220N_AN_A
13H10520N_AN_A3.385.088N_AN_A
14H12622N_AN_A3.373.746N_AN_A
15H11521N_AN_A3.385.325N_AN_A
16H8419N_AN_A3.5554.603N_AN_A
17H9419N_AN_A3.8054.687N_AN_A
18H1113N_AN_A4.780.278N_AN_A
19H3215N_AN_A4.812.707N_AN_A
20H5317N_AN_A4.812.707N_AN_A
21H4216N_AN_A4.813.168N_AN_A
22H2114N_AN_A4.780.442N_AN_A

Mass Spectra related

C12N14 Mass data:152.068473496
C13N14 Mass data:157.085247685
C12N15 Mass data:152.068473496
C13N15 Mass data:157.085247685

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbu; bma; bps; bur; cal; cvi; daga; dame; dbmo; dcgr; dcin; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; ecsi; ehi; elco; etae; hsa; lac; map; mlo; mmu; plu; rno; rpa; sce; sfl; sme; ssn; yps; aba; bpm; bta; bte; ecsv; emte; esja; espu; ko; msm; pat; ptr; rde; reh; ret; rle; rpb; rru; sbo; sdy; sgl; ssc; sus; xla; xtr; agro; bpse28450; efae226185; goxy290633; hche349521; hinf71421; meta; mhyo295358; mjan243232; noce323261; rrub269796; save227882; sboy300268; sent209261; sent295319; sent321314; sent90370; sepi176280; smel382; spne1313; spne170187; spyo160490; styp99287; twhi203267; ypes187410; ypes229193; ypes632; ypse273123; babo262698; bjap224911; bmel29459; bmel359391; rsph272943; eco; afm; bpd; cfa; gga; pic; spu; tet
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_01218||cq_03003||cq_00382||cq_00332|
Comments: