Standard Compound Records

Database Entry: cq_01631

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Glucuronolactone;Glucurone;Glucofuranurono-6,3-lactone;D-Glucurono-3,6-lactone;D-Glucurone;D-Glucuronic acid
Synonyms:D-Glucuronolactone;Glucurone;Glucofuranurono-6,3-lactone;D-Glucurono-3,6-lactone;D-Glucurone;D-Glucuronic acid;32449-92-6;C02670;(1R,2R,5S,6S)-2,3,6-trihydroxy-4,8-dioxabicyclo[3.3.0]octan-7-one
Molecular Weight:176.12412
Formula:C6H8O6
CAS:32449-92-6
Isomeric SMILES:[C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)OC1O)O
Canonical SMILES:C1(C2C(C(C(=O)O2)O)OC1O)O
InChI:InChI=1/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
Experimental Water Solubility:2.57E+005 mg/L [BEILSTEIN]
Predicted Water Solubility:1013.49 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.60 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02670
PubChem SID:5641
PubChem CID:439782
ChemIDplus:
CHEBI:18268
HMDB:
PDB Component ID:|DGC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00200 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3202019,18,13,83381.2N_AN_AN_A
2C3191920,17,14,74469.3N_AN_AN_A
3C3181820,16,12,61176.3N_AN_AN_A
4O131320,151111N_AN_AN_AN_A
5C3171719,15,11,52270.1N_AN_AN_A
6O141419,161212N_AN_AN_AN_A
7C3161618,14,10,455101.0N_AN_AN_A
8O121218,377N_AN_AN_AN_A
9C4151513,17,966173.5N_AN_AN_A
10O111117,288N_AN_AN_AN_A
11O101016,199N_AN_AN_AN_A
12O99151010N_AN_AN_AN_A
13H8820N_AN_A4.69N_AN_AN_A
14H7719N_AN_A3.52N_AN_AN_A
15H6618N_AN_A4.25N_AN_AN_A
16H5517N_AN_A4.35N_AN_AN_A
17H4416N_AN_A5.56N_AN_AN_A
18H3312N_AN_A4.81N_AN_AN_A
19H2211N_AN_A4.14N_AN_AN_A
20H1110N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:176.032087989
C13N14 Mass data:182.052217016
C12N15 Mass data:176.032087989
C13N15 Mass data:182.052217016

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cal; ccr; cef; cel; cgb; cgl; cjk; cme; cne; cpe; ctc; cte; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; d; ba; dsmi; dspd; dtni; dyli; eath; eba; ebna; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gvi; hal; hma; hsa; lic; lil; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mt; mtu; nfa; noc; nwi; oih; pae; pai; pfl; pha; plu; pma; pmm; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sam; sau; sav; sce; sco; ser; sfl; sfx; sil; sma; sme; son; spo; syc; syn; syw; tbr; tcr; tde; tfu; tth; ttj; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; aav; abo; aha; ajs; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; chu; csa; dde; dre; dsba; ecsv; emte; espu; fal; fra; ftf; gbe; gfo; hch; jan; ko; lma; maq; mav; mes; msm; mtc; mva; nar; nph; osa; pat; pca; pde; pen; pfo; pmi; pmn; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; sab; sbo; she; shm; sit; sru; ssn; sus; syd; sye; syf; syg; xla; xtr; aae; aba; aeh; afm; ani; aor; ava; bay; bbt; bcy; bml; bmn; bmv; bra; bvi; cdf; cdi; cfa; ckl; cps; cvi; dsy; esja; fps; gga; ilo; lbj; mac; mbb; mgi; mjl; mkm; mmc; mpt; mxa; nca; nha; par; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; ppf; rpe; rrs; rru; rxy; saa; sal; sao; sar; sas; sat; saz; sen; sfr; shn; spu; sso; ssp; stp; swi; syr; syx; ter; vco; vei; xom
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: drug