Standard Compound Records

Database Entry: cq_00975

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Allose
Synonyms:D-Allose;2595-97-3;C01487;(3R,4R,5S,6S)-6-methyloltetrahydropyran-2,3,4,5-tetrol;(3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol;HMDB01151;
Molecular Weight:180.15588
Formula:C6H12O6
CAS:2595-97-3
Isomeric SMILES:C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)O)O)O)O
InChI:InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:837 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]; -3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01487
PubChem SID:4657
PubChem CID:439507
ChemIDplus:
CHEBI:17393
HMDB:|HMDB01151|
PDB Component ID:
MetaCyc ID:|ALLOSE|
UM-BBD ID:
BMRB ID:|D_allose|

NMR related

MMCD Experimental_NMR: expnmr_00009 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01151||

HMDB_EXPERIMENTAL_HSQC: HMDB01151||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.471.927N_AN_A
2C3242322,23,17,123371.574.303N_AN_A
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.267.970N_AN_A
5C3232224,21,16,114473.172.745N_AN_A
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.798.214N_AN_A
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.071.395N_AN_A
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.765.871N_AN_A
14H121124N_AN_A3.43.802N_AN_A
15H6619N_AN_A3.5354.906N_AN_A
16H7619N_AN_A3.7854.713N_AN_A
17H111023N_AN_A3.495.059N_AN_A
18H8720N_AN_A5.416.091N_AN_A
19H9821N_AN_A3.494.101N_AN_A
20H5517N_AN_A4.810.497N_AN_A
21H1113N_AN_A4.78-0.157N_AN_A
22H4416N_AN_A4.812.356N_AN_A
23H2214N_AN_A2.01.558N_AN_A
24H3315N_AN_A4.812.769N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01151||

C12N14 Mass data:180.063388118
C13N14 Mass data:186.083517145
C12N15 Mass data:180.063388118
C13N15 Mass data:186.083517145

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; 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; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; 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; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; epta; erg; eru; erw; sbi; 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; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mt; mtu; neq; neu; nfa; ngo; nma; nme; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pgi; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; sp; spg; spm; spn; spo; spr; sps; spt; spy; 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; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; aeh; ava; ayw; baf; bam; bcn; bmf; bpm; bpn; bta; bte; bur; bxe; cch; chu; chy; cta; cya; cyb; dde; deh; dme; dsy; eci; ecp; ecsv; emte; esbi; esja; espu; fal; fra; ftf; ftl; gbe; gme; hch; hso; jan; ko; lma; lsa; lsl; mag; mcp; mes; mst; mta; mth; net; nmu; noc; nph; nwi; osa; pat; pca; pfo; pha; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rme; rpb; rpc; rru; rsp; saa; sab; sak; sbo; sde; sdy; sgl; she; shm; spa; spb; spz; sru; ssn; syd; sye; syf; tbd; tcr; tcx; tdn; ter; xcv; xla; ypa; ypn; aau; aav; aba; ace; ade; afm; aha; ajs; ani; aor; aph; apl; art; asa; azo; bad; bbk; bch; bci; bml; bmn; bmv; bpd; bpl; bra; btl; cdf; cel; cfa; cfe; cff; cjj; cmi; cno; cpf; cph; cpr; csa; cth; dge; dvl; ech; ecv; eli; eppa; fth; ftn; gfo; gga; hac; har; hha; hne; hpa; hwa; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lwe; maq; mav; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mpt; msm; mtp; mul; mva; mxa; nar; nha; nmc; nse; ooe; pau; pcr; pde; pen; pin; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; rle; rma; rpd; rpe; rsh; rxy; sae; sal; sao; sat; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; shw; sit; slo; spd; sph; spi; spj; spk; spu; ssa; ste; stp; sus; swo; syg; tbr; vco; vei; xom; xtr; yen; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_00668||cq_00197||cq_13571||cq_01172||cq_00161||cq_01031||cq_03653||cq_03655||cq_03654||cq_03656||cq_00497||cq_00638||cq_00655||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00918||cq_01393|
Comments: