Standard Compound Records

Database Entry: cq_00245

2D-Structure

3D-Structure

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Basic Information

Name:D-Galacturonate;D-Galacturonic acid
Synonyms:D-Galacturonate;D-Galacturonic acid;25990-10-7;37331-21-8;9046-38-2;Calcium pectate;Calcium polygalacturonate;D-Galacturonan;Galacturonan;Pectate;Pectic acid;Polygalacturonic acid;Sodium pectate;Sulfated polygalacturonic acid;(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid;(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;Poly;Poly(1,4-alpha-D-galacturonate);alpha-D-Polygalacturonate;alpha-D-Polygalacturonic acid
Molecular Weight:194.1394
Formula:C6H10O7
CAS:25990-10-7;37331-21-8;9046-38-2;685-73-4
Isomeric SMILES:[C@@H]1([C@H]([C@H](O[C@@H]([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:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 101 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.31 [Predicted by ALOGPS]; -2 [Predicted by PubChem via XLOGP]; -2.48 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00333
PubChem SID:3885810
PubChem CID:445929
ChemIDplus:009046382
CHEBI:18024
HMDB:|HMDB03348||HMDB03363|
PDB Component ID:|ADA|
MetaCyc ID:|PECTATE||D-GALACTURONATE|
UM-BBD ID:
BMRB ID:|D_galacturonic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00201 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191921,13,17,66694.1N_AN_AN_A
2C3212119,23,14,83375.7N_AN_AN_A
3C3232321,22,16,101172.5N_AN_AN_A
4C3222223,20,15,92272.7N_AN_AN_A
5C3202022,18,17,74476.7N_AN_AN_A
6C4181820,11,1255173.0N_AN_AN_A
7O131319,21212N_AN_AN_AN_A
8O141421,399N_AN_AN_AN_A
9O161623,577N_AN_AN_AN_A
10O151522,488N_AN_AN_AN_A
11O171719,201313N_AN_AN_AN_A
12O1111181010N_AN_AN_AN_A
13O121218,11110N_AN_AN_AN_A
14H6619N_AN_A5.41N_AN_AN_A
15H8821N_AN_A3.49N_AN_AN_A
16H101023N_AN_A3.49N_AN_AN_A
17H9922N_AN_A3.73N_AN_AN_A
18H7720N_AN_A4.55N_AN_AN_A
19H2213N_AN_A2.0N_AN_AN_A
20H3314N_AN_A4.81N_AN_AN_A
21H5516N_AN_A4.81N_AN_AN_A
22H4415N_AN_A4.81N_AN_AN_A
23H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

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:ago; ath; bcl; bfs; bha; bld; bli; bme; bms; bsu; bth; cac; ccr; cef; cgb; cgl; cpe; dmgr; dncr; dsba; dsmi; dspd; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hit; lla; lxx; map; mlo; msu; oih; pac; plu; pp; psp; pst; rso; sag; sak; san; sce; sec; sfl; sfx; sha; sme; spt; stm; stt; sty; tma; tte; vpa; vvu; vvy; xac; xcb; xcc; xcv; xft; xoo; ype; ypk; ypm; yps; aau; aba; art; bfr; bmf; eci; ecp; gme; hso; ko; lsa; mes; mmr; pin; ppr; rde; ret; rsp; sal; sbo; sde; sit; sph; ssn; sus; ypa; ypn; hsa; bjap224911; bthe226186; cace1488; ecar218491; ecol83334-1; ecoo157; hmar272569; meta; rsol305; sboy300268; sent209261; sent295319; sent321314; sent90370; sfle198214; shigella; styp99287; xcam314565; ypes187410; ypes229193; ypes632; ypse273123; bbac264462; bfra295405; bhal86665; blic279010; bmel29459; bpse28450; bsui204722; btha57975; ceff196164; cglu196627-1; cglu196627; cper1502; frant; gmet269799; hinf281310; human; llac1360; lxyl281090; mtbcdc; mtbrv; oihe182710; pacn267747; plum243265; ppro298386; psp117; ptor263820; reut264198; rsph272943; smel382; tmar2336; tten119072; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; afm; amt; ang; ani; aor; apl; asu; bay; cbe; csc; ecv; ent; fjo; hiq; kra; llm; mmw; rsh; rsq; sen; sfv; smd; swi; tpt; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_05040||cq_14105||cq_03661||cq_03666||cq_00138||cq_01291||cq_05042|
Comments: