Standard Compound Records

Database Entry: cq_00249

2D-Structure

3D-Structure

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Basic Information

Name:6-Phospho-D-gluconate
Synonyms:6-Phospho-D-gluconate;2464-13-3;6-Phosphogluconate;921-62-0;D-Gluconic acid 6-(dihydrogen phosphate);EINECS 213-069-9;Gluconic acid-6-phosphate;(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid;HMDB01316;;6-Phosphogluconic acid;6-Phospho-D-gluconic acid;6-p-gluconate;D-Gluconic acid 6-phosphate
Molecular Weight:276.135181
Formula:C6H13O10P
CAS:2464-13-3;921-62-0
Isomeric SMILES:C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:22.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.27 [Predicted by ALOGPS]; -5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00345
PubChem SID:668246
PubChem CID:91493
ChemIDplus:000921620
CHEBI:16863
HMDB:|HMDB01316|
PDB Component ID:|6PG|
MetaCyc ID:|CPD-2961|
UM-BBD ID:
BMRB ID:|6_phosphogluconic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00187 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01316||

HMDB_EXPERIMENTAL_HSQC: HMDB01316||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P302723,21,22,151717N_AN_AN_AN_A
2O232030,251616N_AN_AN_AN_A
3O211930,61313N_AN_AN_AN_A
4O221930,71413N_AN_AN_AN_A
5O1513301513N_AN_AN_AN_A
6C2252223,27,8,91165.1N_AN_AN_A
7C3272425,29,18,112269.8N_AN_AN_A
8C3292627,28,20,133370.0N_AN_AN_A
9O181627,377N_AN_AN_AN_A
10C3282529,26,19,124470.2N_AN_AN_A
11O201829,588N_AN_AN_AN_A
12C3262328,24,17,105574.1N_AN_AN_A
13O191728,499N_AN_AN_AN_A
14C4242126,16,1466173.0N_AN_AN_A
15O171526,21010N_AN_AN_AN_A
16O161424,11111N_AN_AN_AN_A
17O1412241211N_AN_AN_AN_A
18H8725N_AN_A4.055N_AN_AN_A
19H9725N_AN_A4.305N_AN_AN_A
20H11927N_AN_A3.38N_AN_AN_A
21H131129N_AN_A3.37N_AN_AN_A
22H121028N_AN_A3.7N_AN_AN_A
23H10826N_AN_A4.17N_AN_AN_A
24H6621N_AN_A2.0N_AN_AN_A
25H7622N_AN_A2.0N_AN_AN_A
26H3318N_AN_A4.81N_AN_AN_A
27H5520N_AN_A4.81N_AN_AN_A
28H4419N_AN_A4.81N_AN_AN_A
29H2217N_AN_A4.14N_AN_AN_A
30H1116N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:276.024633148
C13N14 Mass data:282.044762175
C12N15 Mass data:276.024633148
C13N15 Mass data:282.044762175

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bps; bqu; bsu; bth; btk; buc; bur; cab; cal; cca; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cmu; cne; cpa; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; da; e; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; e; ma; gka; gox; gvi; hdu; hin; hit; hma; hpj; hpy; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mle; mlo; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pcu; pfa; pfl; pfo; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; reu; pa; rso; rsp; sac; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spn; spo; spr; spt; ssp; stm; stt; sty; syc; syn; syw; tcr; tel; tfu; tma; tpa; tpv; tte; twh; tws; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; aha; ajs; baf; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; chu; crp; csa; cya; cyb; dame; dde; eci; ecp; ecsv; emte; esja; espu; ezma; fal; fra; gbe; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; maq; mav; mcp; mes; mfa; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pde; pen; pin; plt; pmi; pna; pol; rde; reh; ret; rfr; rha; rle; rme; rno; rpa; rpb; rpc; rpd; rpe; saa; sab; sal; sao; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sru; ssn; sus; syd; sye; syf; syg; tbd; tcx; ter; xla; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rpal258594; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; ace; acr; ade; afm; afw; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cfa; cfe; cjd; cmi; dge; dno; dpkn; ecv; eli; ent; fjo; gga; har; hip; hiq; kra; lbu; llm; lre; mbb; mgi; mgm; mjl; mms; mmw; nmc; oan; pap; pau; pic; pmb; pmc; pme; pmf; pmg; pmy; ppf; rci; rsh; rsq; rxy; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; ssa; swi; syr; syx; tan; tbr; tpt; vco; vei; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_14103|
Comments: