Standard Compound Records

Database Entry: cq_00803

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:beta-D-Glucose 6-phosphate
Synonyms:beta-D-Glucose 6-phosphate;C01172;[(2S,3S,4R,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxyphosphonic acid;[(2S,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid
Molecular Weight:260.135781
Formula:C6H13O9P
CAS:
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:31.28 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.06 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01172
PubChem SID:4399
PubChem CID:439427
ChemIDplus:
CHEBI:17719
HMDB:
PDB Component ID:|BG6|
MetaCyc ID:|GLC-6-P|
UM-BBD ID:
BMRB ID:|D_glucose_6_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00045 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P292622,19,20,141616N_AN_AN_AN_A
2O221929,231414N_AN_AN_AN_A
3O191729,51111N_AN_AN_AN_A
4O201729,61211N_AN_AN_AN_A
5O1412291311N_AN_AN_AN_A
6C2232022,28,7,81162.9N_AN_AN_A
7C3282523,27,21,132274.8N_AN_AN_A
8C3272428,26,18,123371.3N_AN_AN_A
9O211828,241515N_AN_AN_AN_A
10C3262327,25,17,114472.8N_AN_AN_A
11O181627,477N_AN_AN_AN_A
12C3242121,25,15,96694.4N_AN_AN_A
13C3252226,24,16,105576.0N_AN_AN_A
14O171526,388N_AN_AN_AN_A
15O151324,11010N_AN_AN_AN_A
16O161425,299N_AN_AN_AN_A
17H7623N_AN_A4.035N_AN_AN_A
18H8623N_AN_A4.285N_AN_AN_A
19H131128N_AN_A3.76N_AN_AN_A
20H121027N_AN_A3.4N_AN_AN_A
21H11926N_AN_A3.49N_AN_AN_A
22H9724N_AN_A5.41N_AN_AN_A
23H10825N_AN_A3.49N_AN_AN_A
24H5519N_AN_A2.0N_AN_AN_A
25H6520N_AN_A2.0N_AN_AN_A
26H4418N_AN_A4.81N_AN_AN_A
27H3317N_AN_A4.81N_AN_AN_A
28H1115N_AN_A2.0N_AN_AN_A
29H2216N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:260.029718526
C13N14 Mass data:266.049847553
C12N15 Mass data:260.029718526
C13N15 Mass data:266.049847553

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; mle; mlo; mma; mo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; 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; ce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssc; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; ft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; deh; dge; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mcp; mes; mfa; mgm; mkm; mmc; mmo; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sce; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; xft; 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; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; pmul747; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; cth; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hip; hiq; kra; lbj; lbu; lip; llm; lre; mae; mbb; mbu; mgi; mhu; mjl; mmq; mms; mmw; mmz; mpt; mvn; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfu; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00464||cq_01789||cq_00760||cq_00061||cq_14212||cq_12180||cq_02210||cq_01791||cq_00202|
Comments: