Standard Compound Records

Database Entry: cq_00063

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose
Synonyms:D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;53188-23-1;beta-D-Fructose;beta-Levulose;(2R,3R,4S,5S)-2,5-dimethyloltetrahydrofuran-2,3,4-triol;(2R,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4S,5S)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:53188-23-1;57-48-7
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
Canonical SMILES:C(C1C(C(C(O1)(CO)O)O)O)O
InChI:InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
Experimental Water Solubility:7.78E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1110.83 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.55 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00095
PubChem SID:3848329
PubChem CID:439709
ChemIDplus:053188231
CHEBI:15824
HMDB:
PDB Component ID:|FRU|
MetaCyc ID:|FRU|
UM-BBD ID:
BMRB ID:|D_fructose|

NMR related

MMCD Experimental_NMR: expnmr_00011 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222018,21,19,113380.486.122N_AN_A
2O181622,241212N_AN_AN_AN_A
3C3211922,23,15,104471.883.522N_AN_A
4C4242218,23,20,1766105.0111.606N_AN_A
5C3232121,24,16,125579.181.400N_AN_A
6O161423,41010N_AN_AN_AN_A
7O151321,399N_AN_AN_AN_A
8C2191722,13,6,71162.273.529N_AN_A
9O131119,177N_AN_AN_AN_A
10C2201824,14,8,92264.169.492N_AN_A
11O171524,51111N_AN_AN_AN_A
12O141220,288N_AN_AN_AN_A
13H11922N_AN_A3.915.067N_AN_A
14H10821N_AN_A3.654.893N_AN_A
15H121023N_AN_A3.735.669N_AN_A
16H6619N_AN_A3.5354.628N_AN_A
17H7619N_AN_A3.7854.695N_AN_A
18H8720N_AN_A3.6854.578N_AN_A
19H9720N_AN_A3.9354.894N_AN_A
20H4416N_AN_A4.811.105N_AN_A
21H3315N_AN_A4.810.588N_AN_A
22H1113N_AN_A4.780.061N_AN_A
23H5517N_AN_A2.00.821N_AN_A
24H2214N_AN_A4.780.102N_AN_A

Mass Spectra related

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:aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cjk; cjr; cme; cne; cpe; cps; cpv; cte; cvi; daga; dame; dar; dbmo; dcbr; dcg; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; eru; erw; esbi; esof; estu; etae; evvi; e; ma; fnu; ftu; gka; gox; gsu; gvi; hdu; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpl; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mka; mlo; mma; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; mtc; mtu; neu; nfa; noc; nph; oih; pab; pac; pae; pai; par; pfa; pfl; pfu; pha; pho; plu; pma; mm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; ac; tbr; tcr; tde; tel; tfu; tma; tpa; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; ace; ade; aeh; aha; art; azo; bab; baf; bam; bas; bch; bcn; bfl; bfr; bmf; bpe; bpm; bpn; bta; bte; btl; buc; bxe; cab; cca; cch; cff; chu; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; cta; ctc; ctr; cya; cyb; dcgr; dde; deh; dge; dre; eci; ecp; ecsv; emte; esja; espu; ezma; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hch; hha; hso; hwa; ko; ldb; lma; lpf; lpn; lpp; lsa; lsl; lwe; mag; mav; mcp; mes; msm; msy; mta; mva; mxa; nar; nca; net; ngo; nma; nme; nmu; nwi; osa; pat; pca; pcu; pen; pfo; pis; plt; pmi; pmm; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sao; sat; sbo; sde; sdn; sdy; sfr; sgl; she; shm; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; tac; tbd; tcx; ter; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; dpsy177439; ecan269484; echa205920; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; reut264198; rsph272943; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsuc844; xaxo190486; xcam314565; xfas183190; afm; amt; ang; ani; aor; apl; asu; bay; bbt; bci; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cbo; cdf; cfa; cfe; cjd; cjj; ckl; cmi; csa; dpkn; drm; ecv; eli; ent; fjo; fno; ftw; gga; gtn; har; hip; hiq; hne; jan; lbu; llm; lre; mbb; mfa; mmc; mmr; mms; mmw; mpt; mse; nha; nis; nmc; oan; ots; pap; pas; pau; pcl; pde; pic; pmb; pmc; pme; pmf; pmg; rpe; rrs; rsh; rsq; sal; sbl; sbm; sen; sfv; shn; smd; spf; spu; ssa; stp; syr; syx; tan; tet; tme; tpt; vco; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_01462||cq_01103|
Comments: