Standard Compound Records

Database Entry: cq_00345

2D-Structure

3D-Structure

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Basic Information

Name:Itaconate;Itaconic acid;Methylenesuccinic acid
Synonyms:Itaconate;Itaconic acid;Methylenesuccinic acid;2-Propene-1,2-dicarboxylic acid;50976-31-3;5363-69-9;97-65-4;AI3-16901;Butanedioic acid, methylene-;EINECS 202-599-6;HSDB 5308;METHYLENESUCCINIC ACID;Methylenebutanedioic acid;NSC 3357;Propylenedicarboxylic acid;Succinic acid, methylene-;Succinic acid, methylene- (8CI);2-methylenesuccinic acid;2-methylidenebutanedioic acid;2-methylenebutanedioic acid;2-Hydroxy-3-Naphthoyl-2-Naphthylamine;2-Methylenesuccinate;2-Propene-1,2-dicarboxylate;ITACONICACID;Methylenebutanedioate;Methylenesuccinate;Propylenedicarboxylate;itaconic acid for synthesis
Molecular Weight:130.09874
Formula:C5H6O4
CAS:50976-31-3;5363-69-9;97-65-4
Isomeric SMILES:C=C(CC(=O)O)C(=O)O
Canonical SMILES:C=C(CC(=O)O)C(=O)O
InChI:InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
Experimental Water Solubility:76.8 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:62.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.01 [Predicted by ALOGPS]; -0.4 [Predicted by PubChem via XLOGP]; -0.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00490
PubChem SID:150407
PubChem CID:811
ChemIDplus:000097654
CHEBI:30838
HMDB:|HMDB02092|
PDB Component ID:
MetaCyc ID:|ITACONATE|
UM-BBD ID:
BMRB ID:|itaconic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00224 ||

HMDB_EXPERIMENTAL_HNMR: HMDB02092||

HMDB_EXPERIMENTAL_HSQC: HMDB02092||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4141215,12,1133136.5N_AN_A136.6
2C2151314,13,5,62240.8N_AN_A38.8
3C4121014,9,755171.5N_AN_A173.7
4C211914,3,411128.0N_AN_A129.0
5C4131115,10,844171.5N_AN_A169.0
6O9712,188N_AN_AN_AN_A
7O751298N_AN_AN_AN_A
8O10813,266N_AN_AN_AN_A
9O861376N_AN_AN_AN_A
10H5415N_AN_A2.9N_AN_AN_A
11H6415N_AN_A2.9N_AN_AN_A
12H3311N_AN_A5.88N_AN_AN_A
13H4311N_AN_A6.6N_AN_AN_A
14H119N_AN_A12.55N_AN_AN_A
15H2210N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.026608681
C13N14 Mass data:135.04338287
C12N15 Mass data:130.026608681
C13N15 Mass data:135.04338287

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ana; ape; atc; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cbu; ccr; cef; cel; cgb; cgl; chy; cje; cjr; cps; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; kwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; egma; egra; ehvu; emtr; eosa; eppa; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gsu; hal; hin; hit; hma; hsa; ilo; lic; lil; lxx; map; mbo; mca; mja; mka; mle; mlo; mmp; mmu; mpa; msu; mtc; mth; mtu; ne; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfl; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spt; sso; ssp; sth; stm; sto; stt; sty; syn; tac; tfu; tth; ttj; vch; vfi; vpa; vvu; vv; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aeh; aha; azo; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; crp; dde; dkwa; eci; ecp; ecsv; emte; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hch; hne; hso; hwa; ko; mag; mav; mes; mhu; msm; mst; mta; mxa; net; neu; nmu; pat; pca; pen; pfo; plt; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; sbo; sde; sdy; sgl; she; shm; sru; ssn; tbd; tcx; tdn; ter; vvy; ypa; ypn; meta; aav; aba; ade; afm; ajs; amt; ani; aor; apl; bam; bay; bbt; bch; bcn; bml; bmn; bmv; bov; bpd; bpl; bra; ccv; cha; cjd; cjj; cmi; csa; dge; dsy; ecv; eli; ent; fps; har; jan; maq; mbb; mbn; mem; mfa; mgm; mmc; mmq; mmr; mms; mmz; mpt; msi; mvn; nar; nha; nis; nmc; pau; pcr; pin; pna; pnu; rma; rpd; rxy; sah; saj; sal; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; shw; sit; slo; sun; sus; vco; vei; vok; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: