Standard Compound Records

Database Entry: cq_00225

2D-Structure

3D-Structure

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Basic Information

Name:D-Xylulose;D-threo-Pentulose;D-Lyxulose
Synonyms:D-Xylulose;D-threo-Pentulose;D-Lyxulose;551-84-8;C00310;(3R,4R)-2-methyloltetrahydrofuran-2,3,4-triol;(3R,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol;(3R,4R)-2-(hydroxymethyl)tetrahydrofuran-2,3,4-triol;HMDB00654;HMDB01644;
Molecular Weight:150.1299
Formula:C5H10O5
CAS:551-84-8
Isomeric SMILES:C1[C@H]([C@@H](C(O1)(CO)O)O)O
Canonical SMILES:C1C(C(C(O1)(CO)O)O)O
InChI:InChI=1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:682 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.15 [Predicted by ALOGPS]; -4.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00310
PubChem SID:3604
PubChem CID:439204
ChemIDplus:
CHEBI:17140
HMDB:|HMDB01644|
PDB Component ID:|XUL|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|D_xylulose|

NMR related

MMCD Experimental_NMR: expnmr_00049 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4201819,15,16,1455107.0116.173N_AN_A
2C3191720,18,13,104481.393.266N_AN_A
3O151320,171010N_AN_AN_AN_A
4C2161420,11,5,62263.872.258N_AN_A
5O141220,499N_AN_AN_AN_A
6C3181619,17,12,93371.982.463N_AN_A
7O131119,388N_AN_AN_AN_A
8C2171515,18,7,81167.671.790N_AN_A
9O11916,166N_AN_AN_AN_A
10O121018,277N_AN_AN_AN_A
11H10819N_AN_A3.735.067N_AN_A
12H5516N_AN_A3.6854.484N_AN_A
13H6516N_AN_A3.9354.900N_AN_A
14H9718N_AN_A3.665.182N_AN_A
15H7617N_AN_A3.7755.051N_AN_A
16H8617N_AN_A4.0254.804N_AN_A
17H4414N_AN_A2.01.037N_AN_A
18H3313N_AN_A4.811.515N_AN_A
19H1111N_AN_A4.782.454N_AN_A
20H2212N_AN_A4.810.531N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01644||

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:afu; ago; atc; atu; ava; bca; bcl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bps; bsu; bth; bur; cac; cal; cbu; cdi; cgb; cgl; cne; cvi; daga; dame; dbmo; dcgr; dcin; dcnb; ddha; ddpo; dfru; dkla; dkwa; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; e; ra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; hin; hit; lla; lxx; map; mbo; mlo; mpa; msu; mtc; mtu; noc; oih; pae; pfl; plu; pmu; ppr; psb; psp; pst; rba; rso; sai; sce; sco; sec; sep; sfl; sfx; sha; sil; sma; sme; spo; spt; ssp; sth; stm; stt; sty; tfu; t; a; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; hsa; aau; aba; ace; ape; art; bam; bch; bcn; bfr; bmf; bpm; bte; bxe; dge; eci; ecp; ecsv; egra; espu; hch; hso; ko; lma; lwe; mes; msm; mta; mva; nar; nca; pat; pen; pfo; rde; ret; rha; rle; rru; rsp; rxy; sbo; sde; sgl; sit; ssn; sus; tcx; tma; ypa; ypn; afm; amt; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cdf; cmi; csa; dme; ecv; ent; fjo; gga; gtn; hip; hiq; jan; llm; mbb; mmc; mmw; mxa; oan; pap; pau; pic; pmf; rrs; rsh; rsq; sen; sfv; smd; spu; sru; stp; syx; tpt; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb
Similar Structure:|cq_05046||cq_00362||cq_00224||cq_00227|
Comments: