Standard Compound Records

Database Entry: cq_00189

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid
Synonyms:D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;10101-21-0;10361-31-6;13005-35-1;14906-97-9;2,3,4,5,6-Pentahydroxyhexanoic acid;22830-45-1;299-27-4;35087-77-5;35984-19-1;3632-91-5;4-03-00-01255 (Beilstein Handbook Reference);526-95-4;527-07-1;60007-93-4;60816-70-8;6485-39-8;82139-35-3;BRN 1726055;Dextronic acid;EINECS 208-401-4;GLUCONIC ACID;Glosanto;Gluconic acid (VAN);Gluconic acid, D-;Glycogenic acid;HSDB 487;Maltonic acid;NSC 77381;Pentahydroxycaproic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;HMDB00625;;2,3,4,5,6-pentahydroxy-hexanoate;2,3,4,5,6-pentahydroxy-hexanoic acid;D-gluconsaeure;D-glukonsaeure;Dextronate;GCO;Gluconate;Glycogenate;Glyconate;Glyconic acid;Hexonic acid;Maltonate;Pentahydroxycaproate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Molecular Weight:196.15528
Formula:C6H12O7
CAS:10101-21-0;10361-31-6;13005-35-1;14906-97-9;22830-45-1;299-27-4;35087-77-5;35984-19-1;3632-91-5;526-95-4;527-07-1;60007-93-4;60816-70-8;6485-39-8;82139-35-3
Isomeric SMILES:C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
Canonical SMILES:C(C(C(C(C(C(=O)O)O)O)O)O)O
InChI:InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
Experimental Water Solubility:316 mg/mL at 25 oC [MERCK INDEX (1996)]; 316.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:159 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.87 [MEYLAN,WM & HOWARD,PH (1995)]; -2.56 [Predicted by ALOGPS]; -3.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00257
PubChem SID:153991
PubChem CID:10690
ChemIDplus:000526954
CHEBI:4157
HMDB:|HMDB00625|
PDB Component ID:|GCO|
MetaCyc ID:|GLUCONATE|
UM-BBD ID:
BMRB ID:|gluconic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00052 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00625||

HMDB_EXPERIMENTAL_HSQC: HMDB00625||

HMDB_PREDICTED_HNMR: HMDB00625 ||

HMDB_PREDICTED_CNMR: HMDB00625 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O151421,277N_AN_AN_AN_A
2C2212015,23,7,81164.468.257N_AN_A
3C3232221,25,17,102272.469.651N_AN_A
4C3252423,24,19,123370.272.195N_AN_A
5C3242325,22,18,114470.575.668N_AN_A
6C3222124,20,16,95574.172.592N_AN_A
7C4201922,14,1366173.0193.150N_AN_A
8O141320,11212N_AN_AN_AN_A
9O171623,488N_AN_AN_AN_A
10O191825,699N_AN_AN_AN_A
11O181724,51010N_AN_AN_AN_A
12O161522,31111N_AN_AN_AN_A
13O1312201312N_AN_AN_AN_A
14H7721N_AN_A3.5554.657N_AN_A
15H8721N_AN_A3.8054.765N_AN_A
16H10923N_AN_A3.385.370N_AN_A
17H121125N_AN_A3.374.005N_AN_A
18H111024N_AN_A3.75.040N_AN_A
19H9822N_AN_A4.175.798N_AN_A
20H2215N_AN_A4.780.523N_AN_A
21H1114N_AN_A12.356.912N_AN_A
22H4417N_AN_A4.813.210N_AN_A
23H6619N_AN_A4.812.924N_AN_A
24H5518N_AN_A4.812.589N_AN_A
25H3316N_AN_A4.143.157N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00625||

C12N14 Mass data:196.05830274
C13N14 Mass data:202.078431767
C12N15 Mass data:196.05830274
C13N15 Mass data:202.078431767

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; blo; bma; bme; bpa; bps; bsu; btk; bur; cal; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cne; cps; cvi; dame; dcbr; dcgr; dcin; dcnb; ddha; ddi; dfru; dkla; dkwa; dmgr; dncr; dra; dsba; dsmi; dspd; dtni; dyli; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; eles; eppa; ezma; gka; gox; gvi; lac; lin; ljo; lla; lmf; lmo; lpl; map; mlo; mpa; msu; nfa; ngo; nma; nme; nwi; oih; pac; pae; pfl; pfo; pha; plu; pmu; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; sac; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; spo; spt; ssp; stm; stt; sty; tcr; tfu; tma; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; aav; aba; ajs; azo; bam; bch; bcn; bpm; bte; btl; bxe; ccr; csa; eci; ecp; gbe; hch; hso; ko; lma; lsa; lwe; mes; mkm; mmc; mmr; mva; mxa; nca; nha; pat; pde; pen; pin; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; saa; sab; sao; sbo; sdy; sgl; ssn; sus; syg; tbr; ter; ypa; ypn; aaeo63363; aful2234; amar234826; aper56636; asp62977; asp76114; avar240292; babo262698; bant191218; baph224915; bbac264462; bbro518; bbur139; bcer226900; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; deth61435; dvul882; ecol83334-1; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpy; 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; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rpal258594; rpro782; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131; ssp1148; ssp84588; sthe264199; sthe299768; stok111955; taci2303; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bra; bvi; cmi; ecv; ent; har; kra; llm; mgi; mjl; nmc; oan; pau; pic; pmy; pna; ppf; prw; rrs; rsq; sbl; sbm; sde; sen; sfv; smd; stp; syr; syx; vco; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_10692||cq_00542||cq_00555||cq_00368||cq_19775||cq_00520||cq_00601|
Comments: