Standard Compound Records

Database Entry: cq_00920

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Maleic acid;Maleate;cis-Butenedioic acid
Synonyms:Maleic acid;Maleate;cis-Butenedioic acid;110-16-7;C01384;but-2-enedioic acid
Molecular Weight:116.07216
Formula:C4H4O4
CAS:110-16-7
Isomeric SMILES:C(=C\C(=O)O)\C(=O)O
Canonical SMILES:C(=CC(=O)O)C(=O)O
InChI:InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
Experimental Water Solubility:4.41E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:24.25 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.48 [SANGSTER (1994)]
Predicted LogP(octanol-water):0.21 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01384
PubChem SID:4579
PubChem CID:444266
ChemIDplus:
CHEBI:18300
HMDB:
PDB Component ID:|MAE|
MetaCyc ID:|MALEATE|
UM-BBD ID:
BMRB ID:|maleic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00209 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39510,11,311134.0N_AN_A133.7
2C31059,12,421134.0N_AN_A133.7
3C41169,7,533170.5N_AN_A165.9
4C412610,8,643170.5N_AN_A165.9
5O7411,155N_AN_AN_AN_A
6O8412,275N_AN_AN_AN_A
7O531165N_AN_AN_AN_A
8O631285N_AN_AN_AN_A
9H329N_AN_A6.37N_AN_A6.27
10H4210N_AN_A6.37N_AN_A6.27
11H117N_AN_A12.55N_AN_A12.19
12H218N_AN_A12.55N_AN_A12.19

Mass Spectra related

C12N14 Mass data:116.010958617
C13N14 Mass data:120.024377968
C12N15 Mass data:116.010958617
C13N15 Mass data:120.024377968

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; blo; bma; bmb; bme; bms; bpa; bps; bqu; bsu; btk; cac; ccr; cef; cgb; cgl; cjk; cpe; cta; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dsba; smi; dspd; dtni; dyli; eba; eca; ecc; ece; ecj; eco; ecs; efa; fnu; ftu; gka; hit; hma; hsa; lac; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; map; mbo; mfl; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; oih; pac; pfl; pfu; pgi; pha; plu; pmu; ppr; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; av; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spa; spb; spn; spr; spt; spz; sso; ssp; sth; stm; stt; sty; tbr; tcr; tde; tfu; tma; twh; tws; vch; vfi; vpa; vvu; vvy; xft; ype; ypk; ypm; yps; aau; abo; aha; ape; azo; bbk; bfr; bfs; bmf; bpm; bte; bth; btl; bxe; cff; chu; chy; cje; cjr; cno; dcnb; dps; dre; dsmi; eci; ecsv; emte; esja; espu; fal; fra; ftf; fth; gbe; gfo; hac; hch; hhe; hne; hpa; hpj; hpy; hso; hwa; ko; lic; lil; lma; lsl; lwe; mag; mav; mca; mka; mle; msm; mxa; osa; pab; pae; pai; pat; pca; pen; pfa; pfo; pho; ppu; ptr; rde; reh; ret; rha; rle; rme; rru; sab; sao; sat; sav; sbo; sdy; sgl; spd; sph; spi; spj; spk; sru; ssn; tko; tte; tth; ttj; xla; ypa; ypn; meta; nfar247156; rsol305; ssol2287; ade; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; dge; dno; dpkn; dsy; ecv; fps; ftw; gga; har; lbu; llm; mbb; mms; mpt; msi; nis; nmc; pap; pau; pic; rci; sen; sfv; shn; sit; spu; ssa; sun; syr; syx; vco; vok; ypi
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00086|
Comments: