Standard Compound Records

Database Entry: cq_00128

2D-Structure

3D-Structure

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Basic Information

Name:D-Xylose;Wood sugar
Synonyms:D-Xylose;Wood sugar;(+)-Xylose;(D)-XYLOSE;133-56-2;141492-19-5;2,3,4,5-Tetrahydroxypentanal;4-01-00-04223 (Beilstein Handbook Reference);58-86-6;AI3-19010;BRN 1562108;CCRIS 1899;EINECS 200-400-7;FEMA No. 3606;HSDB 3273;NSC 122762;Xylo-Pfan;Xylose;Xylose (VAN);Xylose [USAN];Xylose, D-;Xylose, pure;(2S,3R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol;(2S,3R,4R,5R)-oxane-2,3,4,5-tetrol;HMDB00098;
Molecular Weight:150.1299
Formula:C5H10O5
CAS:133-56-2;141492-19-5;58-86-6
Isomeric SMILES:C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
Canonical SMILES:C1C(C(C(C(O1)O)O)O)O
InChI:InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
Experimental Water Solubility:555.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:1280 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.56 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00181
PubChem SID:148884
PubChem CID:6027
ChemIDplus:000058866
CHEBI:15936
HMDB:|HMDB00098|
PDB Component ID:|XYP||XLS|
MetaCyc ID:|XYLOSE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00098||

HMDB_EXPERIMENTAL_CNMR: HMDB00098||

HMDB_EXPERIMENTAL_HSQC: HMDB00098||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201919,18,14,103375.3N_AN_AN_A
2C3191820,17,13,94475.7N_AN_AN_A
3C3181720,16,12,82270.4N_AN_AN_A
4O141320,477N_AN_AN_AN_A
5C3171619,15,11,75596.9N_AN_AN_A
6O131219,388N_AN_AN_AN_A
7C2161518,15,5,61166.1N_AN_AN_A
8O121118,266N_AN_AN_AN_A
9O151417,161010N_AN_AN_AN_A
10O111017,199N_AN_AN_AN_A
11H10920N_AN_A3.49N_AN_AN_A
12H9819N_AN_A3.49N_AN_AN_A
13H8718N_AN_A3.41N_AN_AN_A
14H4414N_AN_A4.81N_AN_AN_A
15H7617N_AN_A5.41N_AN_AN_A
16H3313N_AN_A4.81N_AN_AN_A
17H5516N_AN_A3.625N_AN_AN_A
18H6516N_AN_A3.875N_AN_AN_A
19H2212N_AN_A4.81N_AN_AN_A
20H1111N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00098||

C12N14 Mass data:150.052823432
C13N14 Mass data:155.069597621
C12N15 Mass data:150.052823432
C13N15 Mass data:155.069597621

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; osa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mm; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; se; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssn; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; yp; ypk; ypm; yps; zmo; aau; aba; abo; ace; aeh; aha; art; ava; ayw; azo; baf; bam; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bur; bxe; cch; chu; cya; cyb; dde; deh; dge; dme; dsy; eci; ecp; ecsv; emte; eosa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hpa; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; mav; mcp; mes; mmy; msm; mst; mta; mva; mxa; nar; nca; net; nmu; noc; nph; nwi; pat; pca; pen; pfo; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sak; sao; sat; sbo; sde; sdy; sep; sgl; she; shm; sit; spd; sph; spi; spj; spk; sru; ssc; sus; syd; sye; syf; syg; tbd; tbr; tcr; tcx; tdn; ter; xla; xtr; ypa; ype; ypn; aful2234; avar240292; bmel359391; bsui204722; cbur227377; cglu196627-1; hinf281310; noce323261; rsph272943; sboy300268; spom246200; sthe292459; xaxo190486; xcam314565; aav; ade; afm; ajs; amt; ang; ani; aor; aph; apl; asa; asu; bad; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cdf; cel; cfa; cfe; cff; cjj; cmi; cno; cpf; cph; cpr; csa; csc; cth; dvl; ech; ecv; eli; ent; fjo; ftn; gga; gtn; har; hha; hip; hiq; hne; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; maq; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mmw; mpt; mtp; mul; nha; nmc; nse; oan; ooe; pau; pcr; pde; pin; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; rma; rpd; rpe; rrs; rsh; rsq; rxy; sae; sal; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; shw; slo; smd; spu; ssa; ste; stp; swo; tet; tpt; vco; vei; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00191||cq_00334||cq_01390||cq_00987||cq_00988||cq_05045||cq_14186||cq_00925||cq_01527||cq_00156||cq_01328||cq_01594||cq_01389|
Comments: