Standard Compound Records

Database Entry: cq_00026

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid
Synonyms:Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid;1,2-Ethanedicarboxylic acid;1,4-Butanedioic acid;110-15-6;4-02-00-01908 (Beilstein Handbook Reference);AI3-06297;Amber acid;Asuccin;BRN 1754069;Bernsteinsaure;Bernsteinsaure [German];Butanedioic acid;Dihydrofumaric acid;EINECS 203-740-4;Ethylene dicarboxylic acid;HSDB 791;Katasuccin;Kyselina jantarova [Czech];NSC 106449;SUCCINIC ACID;Wormwood;Wormwood acid;succinic acid;butanedioic acid;HMDB00254;;1,2-Ethanedicarboxylate;1,4-Butanedioate;Dihydrofumarate;suc;succ
Molecular Weight:118.08804
Formula:C4H6O4
CAS:110-15-6;110-15-6;110-15-6
Isomeric SMILES:C(CC(=O)O)C(=O)O
Canonical SMILES:C(CC(=O)O)C(=O)O
InChI:InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Experimental Water Solubility:83.2 mg/mL [YALKOWSKY,SH & HE,Y (2003)]
Predicted Water Solubility:203 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.59 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.52 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00042
PubChem SID:151153
PubChem CID:1110
ChemIDplus:000110156
CHEBI:15741
HMDB:|HMDB00254|
PDB Component ID:|SIN|
MetaCyc ID:|SUC|
UM-BBD ID:|c0312|
BMRB ID:|succinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00177 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00254||

HMDB_EXPERIMENTAL_CNMR: HMDB00254||

HMDB_EXPERIMENTAL_HSQC: HMDB00254||

HMDB_PREDICTED_HNMR: HMDB00254 ||

HMDB_PREDICTED_CNMR: HMDB00254 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41159,7,1333177.5184.677N_A175.1
2O9411,155N_AN_AN_AN_A
3O731165N_AN_AN_AN_A
4C213611,14,3,41131.428.737N_A30.1
5C214613,12,5,62131.428.710N_A30.1
6C412514,10,843177.5184.691N_A175.1
7O10412,275N_AN_AN_AN_A
8O831285N_AN_AN_AN_A
9H3213N_AN_A2.53.830N_AN_A
10H4213N_AN_A2.53.845N_AN_A
11H5214N_AN_A2.53.823N_AN_A
12H6214N_AN_A2.53.822N_AN_A
13H119N_AN_A12.356.471N_AN_A
14H2110N_AN_A12.356.479N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00254||

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; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; ppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; oc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfo; pgi; pha; plu; pma; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spo; sps; spt; py; spz; ssc; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tma; tpv; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; afm; aha; ajs; ani; aor; aph; art; azo; bab; baf; bam; bas; bbk; bbu; bcc; bch; bci; bcn; bfr; bga; bmf; bpm; bpn; bta; bte; btl; buc; bxe; cac; cch; cfa; cff; cho; chu; cno; cpe; cpf; cph; cpr; cpv; crp; csa; cya; cyb; dde; deh; det; dge; dsy; dvl; ech; eci; ecp; ecsv; ecu; ehi; eli; emte; eppa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mfl; mga; mge; mgm; mhj; mhp; mhu; mhy; mkm; mmc; mmo; mmr; mmy; mpe; mpn; mpu; msm; mst; msy; mta; mtp; mva; mxa; nar; nca; neq; net; nha; nmu; noc; nse; osa; pab; pat; pca; pcr; pde; pen; pfu; pho; pin; pis; plt; pmi; pmm; pmn; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; spn; spr; spy; sru; ssn; stc; stl; sus; swo; syd; sye; syf; syg; tan; tcx; tde; tdn; ter; tko; tpa; tpe; tte; twh; tws; uur; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afw; amt; ang; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kla; kra; lbj; lbr; lbu; lca; llc; llm; lme; lre; mae; mbb; mbn; mcc; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: