Standard Compound Records

Database Entry: cq_00115

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Citrate;Citric acid;2-Hydroxy-1,2,3-propanetricarboxylic acid;2-Hydroxytricarballylic acid
Synonyms:Citrate;Citric acid;2-Hydroxy-1,2,3-propanetricarboxylic acid;2-Hydroxytricarballylic acid;1,2,3-Propanetricarboxylic acid, 2-hydroxy-;12262-73-6;2-Hydroxypropanetricarboxylic acid;245654-34-6;3-Carboxy-3-hydroxypentane-1,5-dioic acid;4-03-00-01272 (Beilstein Handbook Reference);43136-35-2;77-92-9;AI3-06286;Aciletten;Anhydrous citric acid;BRN 0782061;CCRIS 3292;CITRIC ACID;Caswell No. 221C;Chemfill;Citretten;Citric acid [USAN:JAN];Citric acid, anhydrous;Citro;EINECS 201-069-1;EPA Pesticide Chemical Code 021801;F 0001 (polycarboxylic acid);FEMA No. 2306;FEMA Number 2306;HSDB 911;Hydrocerol A;K-Lyte;K-Lyte DS;K-Lyte/Cl;Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech];Kyselina citronova [Czech];NSC 30279;citric acid;2-hydroxypropane-1,2,3-tricarboxylic acid;HMDB00094;;2-Hydroxy-1,2,3-propanetricarboxylate;3-Carboxy-3-hydroxypentane-1,5-dioate;Anhydrous citrate;Citraclean;E 330;Kyselina citronova;Suby G;Uro-trainer;beta-Hydroxytricarballylate;beta-Hydroxytricarballylic acid;citr;cit
Molecular Weight:192.12352
Formula:C6H8O7
CAS:12262-73-6;245654-34-6;43136-35-2;77-92-9
Isomeric SMILES:C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Canonical SMILES:C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI:InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Experimental Water Solubility:592.0 mg/mL [MERCK INDEX (1989)]
Predicted Water Solubility:108 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.64 [AVDEEF,A (1997)]
Predicted LogP(octanol-water):-1.33 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00158
PubChem SID:149469
PubChem CID:311
ChemIDplus:000077929
CHEBI:30769
HMDB:|HMDB00094|
PDB Component ID:|CIT|
MetaCyc ID:|CIT|
UM-BBD ID:
BMRB ID:|citrate|

NMR related

MMCD Experimental_NMR: expnmr_00035 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00094||

HMDB_EXPERIMENTAL_CNMR: HMDB00094||

HMDB_EXPERIMENTAL_HSQC: HMDB00094||

HMDB_PREDICTED_HNMR: HMDB00094 ||

HMDB_PREDICTED_CNMR: HMDB00094 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2191216,21,5,61144.344.601N_A44.1
2C2201217,21,7,82144.347.716N_A44.1
3C4161019,12,933177.5182.750N_A174.2
4C4171020,13,1043177.5189.202N_A174.2
5C4181121,14,1155175.5186.012N_A177.5
6C4211319,20,18,156672.976.927N_A74.2
7O12716,177N_AN_AN_AN_A
8O13717,297N_AN_AN_AN_A
9O14818,31111N_AN_AN_AN_A
10O15921,41313N_AN_AN_AN_A
11O951687N_AN_AN_AN_A
12O10517107N_AN_AN_AN_A
13O116181211N_AN_AN_AN_A
14H5419N_AN_A2.614.117N_AN_A
15H6419N_AN_A2.613.526N_AN_A
16H7420N_AN_A2.613.702N_AN_A
17H8420N_AN_A2.614.055N_AN_A
18H1112N_AN_A12.358.783N_AN_A
19H2113N_AN_A12.359.426N_AN_A
20H3214N_AN_A12.356.761N_AN_A
21H4315N_AN_A2.05.371N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00094||

C12N14 Mass data:192.027002612
C13N14 Mass data:198.047131638
C12N15 Mass data:192.027002612
C13N15 Mass data:198.047131638

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; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; cbr; 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; eppa; 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; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmu; mpa; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfo; fu; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spo; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; yn; syw; tac; tbd; tcr; tde; tel; tfu; tma; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbm; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cff; chu; cno; cph; cpr; csa; cya; cyb; dcbr; dde; dge; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lma; lsa; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pfu; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; sph; spi; sru; ssc; ssn; sus; syd; sye; syf; syg; syn; tbr; tcx; tdn; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; bbac264462; bbro518; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; 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; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rsph272943; rtyp257363; 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; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ani; aor; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; ccv; cfa; cha; cjd; cjj; ckl; cmi; cth; dpkn; dsy; ecv; eli; ent; fjo; fps; ftw; gga; gur; har; kra; lbj; llm; mbb; mgi; mjl; mms; mmw; mpt; mse; msi; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_13272|
Comments: