Standard Compound Records

Database Entry: cq_00485

2D-Structure

3D-Structure

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Basic Information

Name:Malate;Malic acid;2-Hydroxybutanedioic acid
Synonyms:Malate;Malic acid;2-Hydroxybutanedioic acid;(+-)-1-Hydroxy-1,2-ethanedicarboxylic acid;2-Hydroxyethane-1,2-dicarboxylic acid;41308-42-3;617-48-1;676-46-0;6915-15-7;AI3-06292;Butanedioic acid, hydroxy-;CCRIS 2950;CCRIS 6567;Caswell No. 537;DL-Malic acid;Deoxytetraric acid;EINECS 210-514-9;EINECS 230-022-8;EPA Pesticide Chemical Code 051101;FDA 2018;FEMA No. 2655;FEMA Number 2655;HSDB 1202;Hydroxybutandisaeure;Hydroxybutanedioic acid;Hydroxysuccinic acid;Kyselina hydroxybutandiova [Czech];Kyselina jablecna;Kyselina jablecna [Czech];MALIC ACID;Malic acid, dl-;Monohydroxybernsteinsaeure;Musashi-no-Ringosan;NSC 25941;Pomalus acid;R,S(+-)-Malic acid;Succinic acid, hydroxy-;alpha-Hydroxysuccinic acid;2-hydroxysuccinic acid;2-hydroxybutanedioic acid;HMDB00754;
Molecular Weight:134.08744
Formula:C4H6O5
CAS:41308-42-3;617-48-1;676-46-0;6915-15-7
Isomeric SMILES:C(C(C(=O)O)O)C(=O)O
Canonical SMILES:C(C(C(=O)O)O)C(=O)O
InChI:InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
Experimental Water Solubility:1E+006 mg/L [BEILSTEIN]
Predicted Water Solubility:217.46 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00711
PubChem SID:165921
PubChem CID:525
ChemIDplus:006915157
CHEBI:6650
HMDB:
PDB Component ID:|DMR|
MetaCyc ID:|MAL|
UM-BBD ID:
BMRB ID:|malic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00083 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2141315,12,4,51139.9N_AN_A39.4
2C3151414,13,11,62269.5N_AN_A68.0
3C4121114,9,733177.5N_AN_A172.6
4C4131215,10,844173.0N_AN_A175.2
5O111015,355N_AN_AN_AN_A
6O9812,166N_AN_AN_AN_A
7O10913,288N_AN_AN_AN_A
8O761276N_AN_AN_AN_A
9O871398N_AN_AN_AN_A
10H4414N_AN_A2.525N_AN_AN_A
11H5414N_AN_A2.775N_AN_AN_A
12H6515N_AN_A4.42N_AN_AN_A
13H3311N_AN_A4.14N_AN_AN_A
14H119N_AN_A12.35N_AN_AN_A
15H2210N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:134.021523303
C13N14 Mass data:138.034942654
C12N15 Mass data:134.021523303
C13N15 Mass data:138.034942654

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; 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; hpy; 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; pfa; 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
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00109||cq_00351||cq_14339|
Comments: