Standard Compound Records

Database Entry: cq_00556

2D-Structure

3D-Structure

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Basic Information

Name:D-Glucarate;D-Glucaric acid;L-Gularic acid;d-Saccharic acid;D-Glucosaccharic acid
Synonyms:D-Glucarate;D-Glucaric acid;L-Gularic acid;d-Saccharic acid;D-Glucosaccharic acid;87-73-0;EINECS 201-768-1;Saccharic acid;(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyadipic acid;(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
Molecular Weight:210.1388
Formula:C6H10O8
CAS:87-73-0
Isomeric SMILES:[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
Canonical SMILES:C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
InChI:InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.51 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00818
PubChem SID:668181
PubChem CID:33037
ChemIDplus:000087730
CHEBI:30612
HMDB:
PDB Component ID:
MetaCyc ID:|D-GLUCARATE|
UM-BBD ID:
BMRB ID:|D_saccharate|

NMR related

MMCD Experimental_NMR: expnmr_00238 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O13719,11311N_AN_AN_AN_A
2O116191411N_AN_AN_AN_A
3C4191013,11,2165173.0N_AN_AN_A
4C3211119,15,23,74373.8N_AN_AN_A
5O15821,3109N_AN_AN_AN_A
6C3231221,17,24,92169.9N_AN_AN_A
7O17923,587N_AN_AN_AN_A
8C3241323,18,22,101169.9N_AN_AN_A
9O18924,677N_AN_AN_AN_A
10O16822,499N_AN_AN_AN_A
11C3221424,16,20,83373.8N_AN_AN_A
12C4201522,12,1455173.0N_AN_AN_A
13O126201111N_AN_AN_AN_A
14O14720,21211N_AN_AN_AN_A
15H7421N_AN_A4.17N_AN_AN_A
16H9523N_AN_A3.7N_AN_AN_A
17H10524N_AN_A3.7N_AN_AN_A
18H8422N_AN_A4.17N_AN_AN_A
19H1113N_AN_A12.35N_AN_AN_A
20H3215N_AN_A4.14N_AN_AN_A
21H5317N_AN_A4.81N_AN_AN_A
22H6318N_AN_A4.81N_AN_AN_A
23H4216N_AN_A4.14N_AN_AN_A
24H2114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:210.037567298
C13N14 Mass data:216.057696325
C12N15 Mass data:210.037567298
C13N15 Mass data:216.057696325

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; eca; ecc; 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; mp; msu; mtc; 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; sec; ser; sfl; sfx; sil; sma; sme; son; spo; spt; stm; stt; sty; syc; syn; syw; tbr; tcr; tde; tfu; tth; ttj; vch; vpa; vvu; vvy; xac; xcb; xcc; xc; xoo; yps; aau; aav; abo; aha; ajs; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; chu; csa; dde; dre; dsba; eci; ecp; ecsv; emte; espu; fal; fra; ftf; gbe; gfo; hch; jan; ko; lma; maq; mav; mes; mpe; msm; 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; sgl; she; shm; sit; sru; ssn; sus; syd; sye; syf; syg; xcv; xla; xtr; asp62977; bjap224911; bmel29459; bsub1423; btha57975; ecol83334-1; efae226185; hmar272569; iloi283942; lint189518; msme246196; neur228410; nfar247156; nmul323848; oihe182710; psp117; psyr223283; ptor263820; reut264198; rsol305; saur196620; save227882; sboy300268; sent209261; sent295319; sent90370; sepi176280; sfle198214; sone211586; ssp1131-1; ssp84588; tden292415; ypes632; ypse273123; aae; aba; aeh; afm; ani; aor; asu; ava; bay; bbt; bcy; bml; bmn; bmv; bra; bvi; cdf; cdi; cfa; ckl; cps; cvi; dsy; ecv; ent; esja; fps; gga; ilo; lbj; mac; mbb; mgi; mjl; mkm; mmc; mpt; mxa; nca; nha; par; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; pmy; ppf; rpe; rrs; rru; rxy; saa; sal; sao; sar; sas; sat; saz; sen; sfr; sfv; shn; spu; sso; ssp; stp; swi; syr; syx; ter; vco; vei; xom
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_00518||cq_00910||cq_01163||cq_00600|
Comments: