Standard Compound Records

Database Entry: cq_00191

2D-Structure

3D-Structure

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Basic Information

Name:L-Arabinose;L-Arabinopyranose
Synonyms:L-Arabinose;L-Arabinopyranose;147-81-9;C00259;(3R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol;(3R,4R,5R)-oxane-2,3,4,5-tetrol;HMDB00646;
Molecular Weight:150.1299
Formula:C5H10O5
CAS:147-81-9
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+/m0/s1
Experimental Water Solubility:500.0 mg/mL [MERCK INDEX (1989)]
Predicted Water Solubility:1220 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.02 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.9 [Predicted by PubChem via XLOGP]; -2.56 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00259
PubChem SID:3558
PubChem CID:439195
ChemIDplus:
CHEBI:17535
HMDB:|HMDB00646|
PDB Component ID:|ARA|
MetaCyc ID:|ARABINOSE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00646||

HMDB_EXPERIMENTAL_HSQC: HMDB00646||

HMDB_PREDICTED_HNMR: HMDB00646 ||

HMDB_PREDICTED_CNMR: HMDB00646 ||

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
14H7617N_AN_A5.41N_AN_AN_A
15H5516N_AN_A3.625N_AN_AN_A
16H6516N_AN_A3.875N_AN_AN_A
17H4414N_AN_A4.81N_AN_AN_A
18H3313N_AN_A4.81N_AN_AN_A
19H2212N_AN_A4.81N_AN_AN_A
20H1111N_AN_A2.0N_AN_AN_A

Mass Spectra related

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; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehan; ehi; ehvu; elco; eles; emtr; eosa; epba; ppa; 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; mmy; mpa; mpe; pn; 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; sep; ser; sfl; fx; 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; xfa; xft; xoo; ype; ypk; ypm; yps; mo; aau; aba; abo; ace; aeh; aha; art; ava; ayw; azo; baf; bam; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bur; bxe; cch; chu; cya; cyb; dde; deh; dme; dsy; eci; ecp; ecsv; emte; eppa; 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; mpn; msm; mst; mta; mxa; nca; net; nmu; noc; nph; nwi; osa; 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; sfx; sgl; she; shm; shw; spd; sph; spi; spj; spk; sru; ssc; sus; syd; sye; syf; syg; tbd; tbr; tcr; tcx; tdn; ter; xcv; xla; xtr; ypa; ypn; zmo; mhyo295358; mjan243232; aav; ade; afm; ajs; ani; aor; aph; apl; asa; asu; bad; bay; bbk; bch; bml; bmn; bmv; bpd; bpl; bra; cbe; cdf; cel; cfa; cfe; cff; cjj; cmi; cno; cpf; cph; cpr; csa; cth; dge; dvl; ech; ecv; eli; ent; fjo; ftn; gga; har; hha; hne; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lre; maq; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mpt; mtp; mul; mva; nar; nha; nmc; nse; ooe; pau; pcr; pde; pic; pin; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; rma; rpd; rpe; rsh; rxy; sae; sal; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; sit; slo; spc; 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_00334||cq_01390||cq_00128||cq_00987||cq_00988||cq_05045||cq_14186||cq_00925||cq_01527||cq_00156||cq_01328||cq_01594||cq_01389|
Comments: