Standard Compound Records

Database Entry: cq_01042

2D-Structure

3D-Structure

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Basic Information

Name:Maleamate;Maleamic acid
Synonyms:Maleamate;Maleamic acid;557-24-4;C01596;3-carbamoylacrylic acid;3-aminocarbonylprop-2-enoic acid;3-carbamoylprop-2-enoic acid
Molecular Weight:115.0874
Formula:C4H5NO3
CAS:557-24-4
Isomeric SMILES:C(=C\C(=O)O)\C(=O)N
Canonical SMILES:C(=CC(=O)O)C(=O)N
InChI:InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
Experimental Water Solubility:
Predicted Water Solubility:4.16E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01596
PubChem SID:4751
PubChem CID:5280451
ChemIDplus:
CHEBI:29045
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0476|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00390 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4111013,9,733169.5N_AN_AN_A
2C3131211,12,511138.5N_AN_AN_A
3N9811,2,355N_AN_AN_AN_A
4O761166N_AN_AN_AN_A
5C3121113,10,422130.0N_AN_AN_A
6C410912,8,644170.5N_AN_AN_A
7O8710,177N_AN_AN_AN_A
8O651087N_AN_AN_AN_A
9H5413N_AN_A6.8N_AN_AN_A
10H229N_AN_A7.16N_AN_AN_A
11H329N_AN_A7.16N_AN_AN_A
12H4312N_AN_A6.51N_AN_AN_A
13H118N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:115.026943032
C13N14 Mass data:119.040362383
C12N15 Mass data:116.023977925
C13N15 Mass data:120.037397276

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; pgi; pha; plu; pmu; ppr; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; ce; 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; pfu; pho; ppu; ptr; rde; reh; ret; rha; rle; rme; rru; sab; sao; sat; sbo; sce; sdy; sgl; spd; sph; spi; spj; spk; sru; ssn; tko; tte; tth; ttj; xla; ypa; ypn; 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:Fridge C UW Box 2 E5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: