Standard Compound Records

Database Entry: cq_00188

2D-Structure

3D-Structure

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Basic Information

Name:(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid
Synonyms:(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid;(-)-Lactic acid;(D)-(-)-Lactic acid;(R)-(-)-Lactic acid;(R)-2-Hydroxypropanoic acid;(R)-2-Hydroxypropionsaeure;(R)-Lactic acid;(R)-Milchsaeure;(R)-alpha-Hydroxypropionic acid;1-Lactic acid;10326-41-7;D-Milchsaeure;EINECS 233-713-2;Lactic acid (D);Propanoic acid, 2-hydroxy-, (2R)-;Propanoic acid, 2-hydroxy-, (R)-;lactic acid;(2S)-2-hydroxypropanoic acid;HMDB00171;HMDB01311;;(+)-Lactate;(+)-Lactic acid;(-)-Lactate;(R)-(-)-Lactate;(R)-2-Hydroxypropanoate;(R)-2-Hydroxypropionate;(R)-2-Hydroxypropionic acid;(R)-a-Hydroxypropionate;(R)-a-Hydroxypropionic acid;(R)-alpha-Hydroxypropionate;(S)-(+)-Lactate;(S)-(+)-Lactic acid;(S)-2-Hydroxypropionate;(S)-2-Hydroxypropionic acid;(S)-Lactate;(S)-Lactic acid;2-Hydroxypropanoate;2-Hydroxypropanoic acid;D-(-)-Lactate;D-(-)-Lactic acid;D-2-Hydroxypropanoate;D-2-Hydroxypropionate;DLA;Espiritin;L-(+)-Lactate;L-(+)-Lactic acid;L-Lactate;L-Lactic acid;Lactate;Paralactate;Paralactic acid;Propel;Sarcolactate;Sarcolactic acid;Tisulac;(2R)-2-hydroxypropanoic acid;(R)-2-hydroxypropanate
Molecular Weight:90.07794
Formula:C3H6O3
CAS:10326-41-7
Isomeric SMILES:C[C@H](C(=O)O)O
Canonical SMILES:CC(C(=O)O)O
InChI:InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 523 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.79 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]; -0.65 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00256
PubChem SID:197769
PubChem CID:61503
ChemIDplus:010326417
CHEBI:341
HMDB:|HMDB00171||HMDB01311|
PDB Component ID:|LAC||DLA|
MetaCyc ID:|D-LACTATE||L-LACTATE|
UM-BBD ID:|c0152|
BMRB ID:|R_Lactate|

NMR related

MMCD Experimental_NMR: expnmr_00271 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01311||

HMDB_EXPERIMENTAL_HSQC: HMDB01311||

HMDB_PREDICTED_HNMR: HMDB00171 ||

HMDB_PREDICTED_CNMR: HMDB00171 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121010,11,9,62267.7N_AN_AN_A
2C410812,8,733173.0N_AN_AN_A
3C111912,3,4,51118.4N_AN_AN_A
4O9712,244N_AN_AN_AN_A
5O8610,155N_AN_AN_AN_A
6O751065N_AN_AN_AN_A
7H6412N_AN_A4.27N_AN_AN_A
8H3311N_AN_A1.34N_AN_AN_A
9H4311N_AN_A1.34N_AN_AN_A
10H5311N_AN_A1.34N_AN_AN_A
11H229N_AN_A4.14N_AN_AN_A
12H118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01311||

C12N14 Mass data:90.0316940589
C13N14 Mass data:93.0417585723
C12N15 Mass data:90.0316940589
C13N15 Mass data:93.0417585723

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcz; bfl; bfs; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bth; btk; buc; bur; cac; cal; cbu; ccr; cel; cgb; cgl; cme; cne; cpe; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddp; dfru; dkla; dkwa; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gvi; hdu; hin; hit; hpj; hpy; hsa; ilo; lac; li; ljo; lpf; lpl; lpn; lpp; mac; map; mbo; mca; mlo; mma; mmu; mmy; mpe; msu; mtu; neu; ngo; nma; nme; noc; nph; nwi; oih; pab; pae; pai; par; pfa; pfl; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sf; sfx; sha; sil; sme; son; spa; spb; spo; spt; spy; spz; ssp; stm; stt; sty; syc; syn; syw; tbd; tbr; tcr; tel; tpa; tpv; ttj; vch; vfi; vpa; vvu; vvy; wbr; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aav; abo; ade; aeh; aha; ajs; azo; bam; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; chu; cpf; cpr; csa; cte; cya; cyb; dde; ddpo; deh; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fra; ftf; fth; ftl; gbe; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lil; lma; lsl; mag; maq; mba; mbu; mes; mfa; mgm; mkm; mmc; mmr; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; pis; plt; pmi; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfl; sfr; sgl; she; shm; shw; sit; sph; spi; spj; spk; ssn; syd; sye; syf; syg; tcx; ter; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer226900; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; 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; ecol83334-1; efae226185; 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; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rsol305; 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; ssp1148; 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; agro; anthra; bant191218; bant260779; bant261594; bcer1396; bcer288681; ecar218491; ecol199310; ecoo157; hche349521; mbar269797; meta; mgal233150; nequ228908; pflu205922; phal326442; phor53953; pmul747; rrub269796; sent321314; shigella; styp99287; tden326298; vvul196600; ypes229193; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bov; bra; bvi; cba; cbf; cbh; cbo; cdf; cfa; dge; dpkn; ecv; eli; ent; fjo; ftn; gga; har; hip; hiq; lbu; mbb; mjl; mms; mmw; mpt; mse; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; swi; syr; syx; tan; tet; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_00945||cq_00133|
Comments: