Standard Compound Records

Database Entry: cq_02999

2D-Structure

3D-Structure

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Basic Information

Name:Oxalosuccinate;Oxalosuccinic acid
Synonyms:Oxalosuccinate;Oxalosuccinic acid;1948-82-9;C05379;1-oxopropane-1,2,3-tricarboxylic acid;oxalo-succ
Molecular Weight:190.10764
Formula:C6H6O7
CAS:1948-82-9
Isomeric SMILES:C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES:C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
InChI:InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:7.45 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.55 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05379
PubChem SID:7753
PubChem CID:972
ChemIDplus:
CHEBI:
HMDB:|HMDB03974|
PDB Component ID:
MetaCyc ID:|OXALO-SUCCINATE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191817,18,16,62243.8N_AN_AN_A
2C4171619,14,1044193.0N_AN_AN_A
3C2181719,15,4,51137.0N_AN_AN_A
4C4161519,13,955178.0N_AN_AN_A
5C4141317,11,766163.0N_AN_AN_A
6O1091799N_AN_AN_AN_A
7C4151418,12,833177.5N_AN_AN_A
8O131216,31010N_AN_AN_AN_A
9O98161110N_AN_AN_AN_A
10O111014,11212N_AN_AN_AN_A
11O76141312N_AN_AN_AN_A
12O121115,277N_AN_AN_AN_A
13O871587N_AN_AN_AN_A
14H6519N_AN_A3.55N_AN_AN_A
15H4418N_AN_A2.665N_AN_AN_A
16H5418N_AN_A2.915N_AN_AN_A
17H3313N_AN_A12.35N_AN_AN_A
18H1111N_AN_A12.55N_AN_AN_A
19H2212N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:190.011352547
C13N14 Mass data:196.031481574
C12N15 Mass data:190.011352547
C13N15 Mass data:196.031481574

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cps; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; d; nb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; eru; erw; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; su; gvi; hal; hhe; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpn; lpp; lxx; mac; map; mba; mbo; mja; mle; mlo; mma; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; ba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spo; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tcr; tfu; tma; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbm; wsu; xac; xcb; xcc; cv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cff; chu; cph; csa; dcnb; dde; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gsu; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lma; lwe; mag; maq; mav; mes; mgm; mkm; mmc; mmr; msm; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pmn; pna; pol; rba; rbe; rde; reh; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shn; shw; sit; sru; ssn; syd; sye; syf; syg; tbd; tcx; tdn; ter; xcv; xla; xtr; ypa; ypn; aaeo63363; aful2234; amar234826; anthra; asp62977; asp76114; bant260779; bant261594; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsub1423; btha57975; bthe226186; cdip1717; ceff196164; cglu196627; cjej195099; ctep194439; cvio243365; dvul882; ecar218491; ecol83334-1; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; lmon265669; lpne272624; mace188937; meta; mlep1769; mmar267377; mmaz192952; msme246196; mthe187420; mxan246197; neur228410; nmen491; nmen65699; nsp103690; paer287; pfur186497; pgin242619; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psyr223283; ptor263820; rcon781; rpal258594; rsol305; rtyp257363; saur93062; save227882; selo269084; sent209261; sent295319; sent90370; sepi176279; sfle198214; smel382; sone211586; spom246200; ssol2287; ssp1148; ssp84588; styp99287; taci2303; telo197221; tten119072; tthe300852; tvol50339; vcho; vvul196600; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; aba; acr; afm; afw; ang; ani; aor; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cfa; cha; cjd; cjj; ckl; cmi; cth; dge; dpkn; drm; dsy; ech; ecv; eli; fjo; fps; ftn; ftw; gga; gur; har; kra; llm; mbb; mfa; mgi; mjl; mms; mmw; mpt; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rsh; rsq; sah; saj; sal; sbl; sbm; sen; sfv; slo; smd; spc; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tpt; vco; vei; vok; xau; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;biocyc;hmdb
Similar Structure:|cq_14795|
Comments: