Standard Compound Records

Database Entry: cq_00142

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Glucono-1,5-lactone;Gluconic lactone;Gluconic acid lactone;1,5-Gluconolactone;delta-Gluconolactone;D-Gluconolactone;Glucarolactone;D-Aldonolactone;D-threo-Aldono-1,5-lactone
Synonyms:D-Glucono-1,5-lactone;Gluconic lactone;Gluconic acid lactone;1,5-Gluconolactone;delta-Gluconolactone;D-Gluconolactone;Glucarolactone;D-Aldonolactone;D-threo-Aldono-1,5-lactone;1,5-D-Gluconolactone;1335-57-5;4253-68-3;71033-49-3;90-80-2;AI3-19578;D-Gluconic acid delta-lactone;D-Gluconic acid lactone;D-Gluconic acid, delta-lactone;D-Gluconic acid-delta-lactone;D-Gluconic delta-lactone;D-delta-Gluconolactone;Deltagluconolactone;EINECS 202-016-5;GLUCONOLACTONE;Gluconic acid lactone (6CI);Gluconic acid, delta-lactone, D-;Gluconic delta-lactone;Glucono delta lactone;Glucono delta-lactone;HSDB 488;beta-Glucono-1,5-lactone;delta-D-Gluconolactone;(3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-one;(3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one;(3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one;HMDB00150;;3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one;D(+)-Gluconic acid gamma-lactone;D-(+)-Gluconic acid d-lactone;D-(+)-Gluconic acid-delta lactone;D-Gluconic acid 1,5-lactone;D-Gluconic acid d-lactone;D-Gluconic acid-1,5-lactone;D-Glucono-d-lactone;Fujiglucon;Glucono 1,5-lactone;Glucono gamma-lactone;gamma-Gluconolactone;3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Molecular Weight:178.14
Formula:C6H10O6
CAS:1335-57-5;4253-68-3;71033-49-3;90-80-2
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(=O)O1)O)O)O)O
InChI:InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
Experimental Water Solubility:590.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:671 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.15 [Predicted by ALOGPS]; -1.8 [Predicted by PubChem via XLOGP]; -1.98 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00198
PubChem SID:150049
PubChem CID:7027
ChemIDplus:000090802
CHEBI:16217
HMDB:|HMDB00150|
PDB Component ID:|LGC|
MetaCyc ID:|GLC-D-LACTONE||GLUCAROLACTONE||D-ALDONOLACTONE||CPD-8549|
UM-BBD ID:
BMRB ID:|D_glucono_1_5_lactone|

NMR related

MMCD Experimental_NMR: expnmr_00234 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00150||

HMDB_EXPERIMENTAL_CNMR: HMDB00150||

HMDB_EXPERIMENTAL_HSQC: HMDB00150||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222121,16,18,102273.791.117N_AN_A
2C3212022,20,15,93373.874.254N_AN_A
3O161522,171212N_AN_AN_AN_A
4C2181722,12,5,61160.867.218N_AN_A
5C3201921,19,14,84479.071.364N_AN_A
6O151421,488N_AN_AN_AN_A
7C4171616,19,1166167.5181.874N_AN_A
8O121118,177N_AN_AN_AN_A
9C3191820,17,13,75567.876.892N_AN_A
10O141320,399N_AN_AN_AN_A
11O1110171111N_AN_AN_AN_A
12O131219,21010N_AN_AN_AN_A
13H10922N_AN_A4.425.947N_AN_A
14H9821N_AN_A3.74.568N_AN_A
15H5518N_AN_A3.6455.344N_AN_A
16H6518N_AN_A3.8954.717N_AN_A
17H8720N_AN_A3.795.171N_AN_A
18H7619N_AN_A4.214.912N_AN_A
19H4415N_AN_A4.813.905N_AN_A
20H1112N_AN_A4.780.950N_AN_A
21H3314N_AN_A4.814.891N_AN_A
22H2213N_AN_A4.141.687N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00150||

C12N14 Mass data:178.047738054
C13N14 Mass data:184.06786708
C12N15 Mass data:178.047738054
C13N15 Mass data:184.06786708

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bja; bld; bli; bma; bme; bms; bps; bsu; btk; cal; cgl; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddpo; dmgr; dncr; dyli; eath; ecc; ece; ecj; eco; ecs; efa; egar; egma; eosa; eppa; epta; estu; gox; gvi; hma; hsa; ilo; lac; map; mlo; msu; oih; pae; p; r; pfl; pfu; pmu; ppu; psb; psp; pst; pto; pub; rba; rpa; rso; sai; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; spt; sso; ssp; stm; sto; stt; sty; syn; tac; tcr; tth; tvo; xac; xcb; xcc; xcv; xfa; xft; xoo; zmo; aau; aav; aha; ajs; azo; bpm; bte; btl; bxe; ccr; chu; csa; eci; ecp; ecsv; gfo; hso; hwa; ko; lma; lsl; mmr; mmu; par; pat; pen; pfo; pol; rde; reh; ret; reu; rha; rle; rno; rpb; rsp; saa; sbo; ssn; sus; syg; tbd; tbr; aaeo63363; afer243159; anae240017; asp62977; asp76114; avar240292; babo262698; bant191218; bbac264462; bbro518; bbur139; bcer226900; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; dvul882; ecol83334-1; efae226185; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mcap243233; mhyo295358; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; nmen491; nmen65699; noce323261; nsp103690; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; rpal258594; rsol305; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tden243275; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho; vvul216895; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; acr; afm; ang; ani; aor; apl; bay; bbt; bcn; bml; bmv; bra; cfa; dme; ent; gga; har; kra; mfa; mpt; oan; pap; pau; pic; pla; rci; rrs; rsh; rsq; sen; sfv; smd; stp; swi; syr; syx; tet; xau; xom
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_01630||cq_01640|
Comments: