Standard Compound Records

Database Entry: cq_01372

2D-Structure

3D-Structure

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Basic Information

Name:Methylmalonate;Methylmalonic acid
Synonyms:Methylmalonate;Methylmalonic acid;1,1-Ethanedicarboxylic acid;2-Methylmalonic acid;4-02-00-01932 (Beilstein Handbook Reference);516-05-2;AI3-19472;BRN 1756084;EINECS 208-219-5;Isosuccinic acid;METHYL MALONIC ACID;Malonic acid, methyl-;NSC 25201;Propanedioic acid, methyl- (9CI);2-methylmalonic acid;2-methylpropanedioic acid;HMDB00202;;1,1-Ethanedicarboxylate;2-Methylmalonate;Isosuccinate;Methylpropanedioate;Methylpropanedioic acid;methyl-Malonate;methyl-Malonic acid;methyl-Propanedioate;methyl-Propanedioic acid
Molecular Weight:118.08804
Formula:C4H6O4
CAS:516-05-2
Isomeric SMILES:CC(C(=O)O)C(=O)O
Canonical SMILES:CC(C(=O)O)C(=O)O
InChI:InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Experimental Water Solubility:679.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:152 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.18 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]; -0.83 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02170
PubChem SID:153879
PubChem CID:487
ChemIDplus:000516052
CHEBI:30860
HMDB:|HMDB00202|
PDB Component ID:|DXX|
MetaCyc ID:|CPD-546|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00312 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00202||

HMDB_EXPERIMENTAL_CNMR: HMDB00202||

HMDB_EXPERIMENTAL_HSQC: HMDB00202||

HMDB_PREDICTED_HNMR: HMDB00202 ||

HMDB_PREDICTED_CNMR: HMDB00202 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C314811,12,13,62248.3N_AN_A45.84
2C411614,9,733178.0N_AN_A171.80
3C412614,10,843178.0N_AN_A171.80
4C113714,3,4,51113.2N_AN_A13.77
5O9511,155N_AN_AN_AN_A
6O741165N_AN_AN_AN_A
7O10512,275N_AN_AN_AN_A
8O841285N_AN_AN_AN_A
9H6314N_AN_A3.41N_AN_A3.26
10H3213N_AN_A1.32N_AN_A1.28
11H4213N_AN_A1.32N_AN_A1.28
12H5213N_AN_A1.32N_AN_A1.28
13H119N_AN_A12.35N_AN_AN_A
14H2110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00202||

C12N14 Mass data:118.026608681
C13N14 Mass data:122.040028032
C12N15 Mass data:118.026608681
C13N15 Mass data:122.040028032

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; df; u; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; 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; gga; gka; gox; gvi; hal; hma; hsa; ilo; lic; lil; lpf; lpl; lpn; lp; lxx; mac; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; noc; nwi; oih; pae; pai; par; pfl; pfo; pha; plu; pma; pmm; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spo; sso; ssp; syc; sy; syw; tac; tbr; tcr; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; aav; aba; abo; aeh; aha; ajs; art; azo; bam; bch; bcn; bmf; bpm; bta; bte; bxe; chu; csa; dde; dfru; ecsv; emte; esja; espu; fal; fra; ftf; ftl; gbe; gfo; hch; jan; ko; lma; lpp; maq; mav; mes; mkm; mmc; msm; mva; nar; nca; nph; osa; pat; pca; pcr; pde; pen; pin; pmi; pmn; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rxy; saa; sab; sal; saz; sbo; sdn; sfr; sfu; she; shm; shw; sit; sru; ssn; sus; syd; sye; syf; syg; syn; ter; xla; xtr; afm; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bra; bvi; cbo; cdf; cfa; ckl; dsy; fps; lbj; mbb; mga; mgi; mjl; mpt; mxa; nha; pap; pau; pic; pmb; pmc; pme; pmf; pmg; ppf; rpe; rrs; sao; sat; sbl; sen; shn; slo; spc; spu; stp; swi; syr; syx; vco; vei; xom
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: