Standard Compound Records

Database Entry: cq_00138

2D-Structure

3D-Structure

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Basic Information

Name:D-Glucuronate;Glucuronic acid;Glucuronate
Synonyms:D-Glucuronate;Glucuronic acid;Glucuronate;528-16-5;D-Glucopyranuronic acid;EINECS 208-429-7;(2S,3S,4R,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid;(2S,3S,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;HMDB00127;;D-Glucuronic acid;D-(+)-glucuronate;D-(+)-glucuronic acid;GCU;Glucosiduronate;Glucosiduronic acid;alpha-D-glucopyranuronic acid;alpha-D-glucuronic acid;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Molecular Weight:194.1394
Formula:C6H10O7
CAS:528-16-5;6556-12-3
Isomeric SMILES:[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
Canonical SMILES:C1(C(C(OC(C1O)O)C(=O)O)O)O
InChI:InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1
Experimental Water Solubility:485 mg/mL [HMP experimental]
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 295 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.57 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2 [Predicted by PubChem via XLOGP]; -2.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00191
PubChem SID:671842
PubChem CID:94715
ChemIDplus:000528165
CHEBI:4178
HMDB:|HMDB00127|
PDB Component ID:|DGC||GCU|
MetaCyc ID:|GLUCURONATE|
UM-BBD ID:
BMRB ID:|D_glucuronate|

NMR related

MMCD Experimental_NMR: expnmr_00229 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00127||

HMDB_EXPERIMENTAL_CNMR: HMDB00127||

HMDB_EXPERIMENTAL_HSQC: HMDB00127||

HMDB_PREDICTED_HNMR: HMDB00127 ||

HMDB_PREDICTED_CNMR: HMDB00127 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3202022,17,18,74476.7N_AN_AN_A
2C3222220,23,15,92272.7N_AN_AN_A
3O171720,191313N_AN_AN_AN_A
4C4181820,12,1155173.0N_AN_AN_A
5C3232322,21,16,101172.5N_AN_AN_A
6O151522,488N_AN_AN_AN_A
7C3191917,21,13,66694.1N_AN_AN_A
8O121218,11010N_AN_AN_AN_A
9O1111181110N_AN_AN_AN_A
10C3212123,19,14,83375.7N_AN_AN_A
11O161623,577N_AN_AN_AN_A
12O131319,21212N_AN_AN_AN_A
13O141421,399N_AN_AN_AN_A
14H7720N_AN_A4.55N_AN_AN_A
15H9922N_AN_A3.73N_AN_AN_A
16H101023N_AN_A3.49N_AN_AN_A
17H6619N_AN_A5.41N_AN_AN_A
18H8821N_AN_A3.49N_AN_AN_A
19H4415N_AN_A4.81N_AN_AN_A
20H1112N_AN_A12.35N_AN_AN_A
21H5516N_AN_A4.81N_AN_AN_A
22H2213N_AN_A2.0N_AN_AN_A
23H3314N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00127||

C12N14 Mass data:194.042652676
C13N14 Mass data:200.062781702
C12N15 Mass data:194.042652676
C13N15 Mass data:200.062781702

Miscellanea

Order_Status:DONE
Organism:bcl; bfs; bha; bld; bli; bme; bms; bsu; bth; cac; ccr; cef; cel; cgb; cgl; cne; cpe; daga; dame; dbmo; dcbr; dcin; dcnb; ddi; ddpo; dfru; dme; dncr; dtni; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; etae; evvi; ezma; hit; hsa; ll; lxx; map; mlo; mmu; msu; oih; pac; plu; ppr; rno; sag; sak; san; sec; sfl; sfx; sha; sme; spt; sso; stm; stt; sty; tma; tte; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; aau; aba; art; bfr; bmf; dre; eci; ecp; emte; espu; gme; hso; ko; lla; lsa; mes; mmr; osa; pin; ptr; rde; ret; rsp; sal; sbo; sde; sit; sph; ssc; ssn; sus; ypa; ypn; anae240017; babo262698; bfra295405; bhal86665; bjap224911; blic279010; bmel29459; bmel359391; bpse28450; bsui204722; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cper1502; ecol83334-1; efae226185; frant; gmet269799; hinf281310; hinf71421; human; llac1360; lxyl281090; mlot381; msme246196; mtbcdc; mtbrv; oihe182710; pacn267747; plum243265; ppro298386; psp117; psyr223283; ptor263820; rsph272943; save227882; sboy300268; sent209261; sent295319; sent90370; sfle198214; smel382; spom246200; ssol2287; tmar2336; tten119072; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; amt; ani; aor; apl; asu; ath; bay; cbe; cfa; csc; ecv; ent; fjo; gga; hiq; kra; llm; mmw; rsh; rsq; sen; sfv; smd; spu; swi; tpt; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_05040||cq_14105||cq_03661||cq_03666||cq_01291||cq_05042||cq_00245|
Comments: