Standard Compound Records

Database Entry: cq_00133

2D-Structure

3D-Structure

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Basic Information

Name:(S)-Lactate;L-Lactate;L-Lactic acid
Synonyms:(S)-Lactate;L-Lactate;L-Lactic acid;(2S)-2-Hydroxypropanoic acid homopolymer;26811-96-1;Propanoic acid, 2-hydroxy-, (S)-, homopolymer;lactic acid;(2S)-2-hydroxypropanoic acid;HMDB00190;;(+)-Lactate;(+)-Lactic acid;(S)-(+)-2-Hydroxypropanoate;(S)-(+)-2-Hydroxypropanoic acid;(S)-(+)-Lactate;(S)-(+)-Lactic acid;(S)-2-Hydroxypropanoate;(S)-2-Hydroxypropanoic acid;(S)-2-Hydroxypropionate;(S)-2-Hydroxypropionic acid;(S)-2-hydroxy-Propanoate;(S)-2-hydroxy-Propanoic acid;(S)-Lactic acid;(alpha)-Lactate;(alpha)-Lactic acid;1-Hydroxyethane 1-carboxylate;1-Hydroxyethane 1-carboxylic acid;1-Hydroxyethanecarboxylate;1-Hydroxyethanecarboxylic acid;2-Hydroxy-2-methylacetate;2-Hydroxy-2-methylacetic acid;2-Hydroxypropanoate;2-Hydroxypropanoic acid;2-Hydroxypropionate;2-Hydroxypropionic acid;Ethylidenelactate;Ethylidenelactic acid;L-2-Hydroxypropanoate;L-2-Hydroxypropanoic acid;Lactate;Milk acid;Sarcolactate;Sarcolactic acid;a-Hydroxypropanoate;a-Hydroxypropanoic acid;a-Hydroxypropionate;a-Hydroxypropionic acid;alpha-Hydroxypropanoate;alpha-Hydroxypropanoic acid;alpha-Hydroxypropionate;alpha-Hydroxypropionic acid;l-(+) lactic acid;L(+)-lactate;lactasol;lac
Molecular Weight:90.07794
Formula:C3H6O3
CAS:26811-96-1;79-33-4;79-33-4;598-82-3;50-21-5
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-/m0/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:C00186
PubChem SID:684938
PubChem CID:107689
ChemIDplus:026811961
CHEBI:422
HMDB:|HMDB00190|
PDB Component ID:
MetaCyc ID:|L-LACTATE||D-LACTATE|
UM-BBD ID:|c0152|
BMRB ID:|L_lactic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00216 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00190||

HMDB_EXPERIMENTAL_CNMR: HMDB00190||

HMDB_EXPERIMENTAL_HSQC: HMDB00190||

HMDB_PREDICTED_HNMR: HMDB00190 ||

HMDB_PREDICTED_CNMR: HMDB00190 ||

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_A66.0
2C410812,8,733173.0N_AN_A176.8
3C111912,3,4,51118.4N_AN_A19.9
4O9712,244N_AN_AN_AN_A
5O8610,155N_AN_AN_AN_A
6O751065N_AN_AN_AN_A
7H6412N_AN_A4.27N_AN_A4.40
8H3311N_AN_A1.34N_AN_A1.43
9H4311N_AN_A1.34N_AN_A1.43
10H5311N_AN_A1.34N_AN_A1.43
11H229N_AN_A4.14N_AN_AN_A
12H118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00190||

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:aci; afu; ana; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bbu; bca; bce; bcl; bcz; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cpe; cps; ctc; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; dfru; dkla; kwa; dme; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eca; ecc; ece; ecj; eco; ecs; efa; egar; egma; egra; ehvu; elco; elsa; emtr; eosa; epta; esbi; esof; estu; etae; ezma; fnu; ftu; gga; gka; gvi; hdu; hhe; hin; hit; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpl; map; mbo; mfl; mga; ge; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msy; mtc; mtu; nfa; ngo; nma; nme; noc; oih; pac; pae; par; pfa; plu; pma; pmu; ppu; psb; pto; pub; rba; reu; rno; rpa; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; spa; spb; spg; spm; spn; po; spr; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; tac; tde; tma; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; aau; aav; ape; art; azo; baf; bmf; bpm; bta; bte; btl; bxe; cff; cno; cpf; cpr; cya; cyb; dge; dkwa; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; hne; jan; ko; ldb; lsa; lsl; lwe; mag; mav; mcp; mfa; mge; mhu; msm; mta; nar; nha; osa; pcr; pde; pen; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sao; sat; sbo; sdy; sit; spd; sph; spi; spj; spk; spo; sru; ssn; sus; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant191218; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; 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; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; aper56636; cblo203907; npha348780; rfel315456; aba; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbf; cbh; cbo; ccv; cdf; cfa; cjd; cjj; dpkn; ecv; ent; ftn; ftw; har; hip; hiq; kra; lbu; llm; mae; mbb; mbn; mem; mmc; mms; mmw; mpt; nmc; ots; pau; pic; pla; pme; pnu; rsh; rsq; sen; sfv; smd; spf; spu; ssa; swi; tpt; vco; vei; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:|cq_00188||cq_00945|
Comments: