Standard Compound Records

Database Entry: cq_01415

2D-Structure

3D-Structure

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Basic Information

Name:5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid
Synonyms:5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;4042-36-8;C02237;(2S)-5-oxopyrrolidine-2-carboxylic acid;HMDB00805;;Pyrrolidonecarboxylic acid;(+)-2-Pyrrolidone-5-carboxylate;(+)-2-Pyrrolidone-5-carboxylic acid;(+)-Pyroglutamate;(+)-Pyroglutamic acid;(2R)-2-Carboxy-5-pyrrolidinone;(R)-(+)-2-Pyrrolidone-5-carboxylate;(R)-(+)-2-Pyrrolidone-5-carboxylic acid;(R)-2-Pyrrolidone-5-carboxylate;(R)-2-Pyrrolidone-5-carboxylic acid;(R)-5-Oxopyrrolidine-2-carboxylate;(R)-5-Oxopyrrolidine-2-carboxylic acid;D-2-Pyrrolidone-5-carboxylic;D-5-Pyrrolidone-2-carboxylate;D-Pyroglutamate;Pyrrolidonecarboxylate;(2R)-5-oxopyrrolidine-2-carboxylic acid
Molecular Weight:129.11398
Formula:C5H7NO3
CAS:4042-36-8
Isomeric SMILES:C1CC(=O)N[C@H]1C(=O)O
Canonical SMILES:C1CC(=O)NC1C(=O)O
InChI:InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
Experimental Water Solubility:736 mg/mL [HMP experimental]
Predicted Water Solubility:151 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.01 [Predicted by ALOGPS]; -3 [Predicted by PubChem via XLOGP]; -0.72 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02237
PubChem SID:5301
PubChem CID:439685
ChemIDplus:
CHEBI:16924
HMDB:|HMDB00805|
PDB Component ID:|PCC|
MetaCyc ID:|CPD-656||5-OXOPROLINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00407 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00805||

HMDB_EXPERIMENTAL_HSQC: HMDB00805||

HMDB_PREDICTED_HNMR: HMDB00805 ||

HMDB_PREDICTED_CNMR: HMDB00805 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161411,15,12,73345.0N_AN_AN_A
2N11916,13,266N_AN_AN_AN_A
3C2151316,14,5,61124.8N_AN_AN_A
4C4121016,10,855175.0N_AN_AN_A
5C4131111,14,944178.0N_AN_AN_A
6C2141215,13,3,42231.9N_AN_AN_A
7O10812,188N_AN_AN_AN_A
8O861298N_AN_AN_AN_A
9O971377N_AN_AN_AN_A
10H7516N_AN_A4.05N_AN_AN_A
11H5415N_AN_A2.195N_AN_AN_A
12H6415N_AN_A2.445N_AN_AN_A
13H3314N_AN_A2.08N_AN_AN_A
14H4314N_AN_A2.18N_AN_AN_A
15H2211N_AN_A7.79N_AN_AN_A
16H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00805||

C12N14 Mass data:129.042593096
C13N14 Mass data:134.059367285
C12N15 Mass data:130.039627989
C13N15 Mass data:135.056402178

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; noce323261; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; 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; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_03224||cq_01416||cq_01207|
Comments: