Standard Compound Records

Database Entry: cq_00945

2D-Structure

3D-Structure

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Basic Information

Name:Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid
Synonyms:Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;(+-)-2-Hydroxypropanoic acid;(RS)-2-Hydroxypropionsaeure;1-Hydroxyethanecarboxylic acid;152-36-3;50-21-5;598-82-3;AI3-03130;Acidum lacticum;Aethylidenmilchsaeure;BRN 5238667;CCRIS 2951;DL-Lactic acid;DL-Milchsaeure;EINECS 200-018-0;EINECS 209-954-4;EPA Pesticide Chemical Code 128929;Ethylidenelactic acid;FEMA No. 2611;FEMA Number 2611;HSDB 800;Kyselina 2-hydroxypropanova [Czech];Kyselina mlecna [Czech];LACTIC ACID;Lactic acid (natural);Lactic acid USP;Lactic acid [JAN];Lactovagan;Milchsaeure;Milchsaure [German];Milk acid;NSC 367919;Ordinary lactic acid;Propanoic acid, 2-hydroxy-;Propel;Propionic acid, 2-hydroxy-;Racemic lactic acid;SY-83;Tonsillosan;alpha-Hydroxypropionic acid;lactic acid;2-hydroxypropanoic acid
Molecular Weight:90.07794
Formula:C3H6O3
CAS:152-36-3;50-21-5;598-82-3
Isomeric SMILES:CC(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:1E+006 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:555.42 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.72 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.79 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01432
PubChem SID:148531
PubChem CID:612
ChemIDplus:000050215
CHEBI:28358
HMDB:
PDB Component ID:|LAC||DLA|
MetaCyc ID:|D-LACTATE||L-LACTATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00181 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41088,7,1233173.0N_AN_AN_A
2O8610,155N_AN_AN_AN_A
3O751065N_AN_AN_AN_A
4C3121010,11,9,62267.7N_AN_AN_A
5C111912,3,4,51118.4N_AN_AN_A
6O9712,244N_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
11H118N_AN_A12.35N_AN_AN_A
12H229N_AN_A4.14N_AN_AN_A

Mass Spectra related

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:ath_tair; 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; hpy; 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; pfa; 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; eco; ecol199310; ecoo157; hche349521; mbar269797; meta; mgal233150; nequ228908; pflu205922; phal326442; phor53953; pmul747; rrub269796; sent321314; shigella; styp99287; tden326298; vvul196600; ypes229193
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00188||cq_00133|
Comments: