Standard Compound Records

Database Entry: cq_00154

2D-Structure

3D-Structure

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Basic Information

Name:Sarcosine;N-Methylglycine
Synonyms:Sarcosine;N-Methylglycine;(Methylamino)acetic acid;(Methylamino)ethanoic acid;107-97-1;4-04-00-02363 (Beilstein Handbook Reference);4316-73-8;637-96-7;AI3-15410;Acetic acid, (methylamino)-;BRN 1699442;EINECS 203-538-6;Glycine, N-methyl-;Methylglycine;N-Methylaminoacetic acid;SARCOSINE;Sarcosin;Sarcosinic acid;Sargosine hydrochloride;2-methylaminoacetic acid;2-methylaminoethanoic acid;HMDB00271;;(Methylamino)acetate;(Methylamino)ethanoate;N-Methylaminoacetate;N-methyl-Glycine;Sarcosinate;methylamino)-Acetate;methylamino)-Acetic acid;Sarcosine Hydrochloride
Molecular Weight:89.09318
Formula:C3H7NO2
CAS:107-97-1;4316-73-8;637-96-7
Isomeric SMILES:CNCC(=O)O
Canonical SMILES:CNCC(=O)O
InChI:InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
Experimental Water Solubility:300.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:301 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.78 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.05 [Predicted by ALOGPS]; -3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00213
PubChem SID:151009
PubChem CID:1088
ChemIDplus:000107971
CHEBI:15611
HMDB:|HMDB00271|
PDB Component ID:|SAR|
MetaCyc ID:|SARCOSINE|
UM-BBD ID:|c0135|
BMRB ID:|sarcosine|

NMR related

MMCD Experimental_NMR: expnmr_00151 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00271||

HMDB_EXPERIMENTAL_CNMR: HMDB00271||

HMDB_EXPERIMENTAL_HSQC: HMDB00271||

HMDB_PREDICTED_HNMR: HMDB00271 ||

HMDB_PREDICTED_CNMR: HMDB00271 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2131011,10,6,72253.9N_AN_A52.0
2C411813,9,833173.0N_AN_A171.3
3N10713,12,244N_AN_AN_AN_A
4O9611,155N_AN_AN_AN_A
5O851165N_AN_AN_AN_A
6C112910,3,4,51135.6N_AN_A33.9
7H6413N_AN_A3.49N_AN_AN_A
8H7413N_AN_A3.49N_AN_AN_A
9H3312N_AN_A2.47N_AN_AN_A
10H4312N_AN_A2.47N_AN_AN_A
11H5312N_AN_A2.47N_AN_AN_A
12H2210N_AN_A2.0N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00271||

C12N14 Mass data:89.0476784741
C13N14 Mass data:92.0577429875
C12N15 Mass data:90.0447133673
C13N15 Mass data:93.0547778807

Miscellanea

Order_Status:DONE
Organism:aci; afu; atc; ath; atu; baa; ban; bar; bat; bca; bce; bcz; bja; bmb; bme; bms; bpa; bpe; bps; btk; bur; cef; cel; cgb; cgl; cne; cps; ctc; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dme; dmgr; dtni; ece; ecj; eco; ecs; ecsi; egma; egra; ehi; ehvu; elco; elsa; emtr; epta; esbi; estu; etae; ezma; nu; hal; hma; hsa; map; mlo; mmu; nph; oih; pab; pae; pfl; pfo; pfu; pho; ppu; psb; psp; pst; pub; reu; rno; rso; rsp; sec; sfl; sfx; sil; sme; sso; stm; sto; sty; syw; tko; ype; ypm; yps; aau; art; azo; bmf; bpm; bte; bxe; chu; dre; ecc; eci; ecsv; emte; espu; fal; fnu; gbe; hwa; ko; mes; mkm; mmc; osa; pde; pen; pol; ptr; rde; reh; ret; rfr; rha; rle; rpb; rru; rxy; sbo; sdy; spt; ssn; stt; sus; syd; sye; syg; tcx; xcb; xcc; xcv; xla; xoo; ypa; ypk; ypn; aful2234; agro; anae240017; asp62977; avar240292; babo262698; bant260779; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bhen283166; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsui204722; btha57975; bthe226186; cace1488; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctet212717; cvio243365; daro159087; ddes207559; dvul882; ecar218491; ecol83334-1; fnuc190304; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hinf281310; hinf71421; hmar272569; hsp64091; human; laci272621; ljoh257314; lmon265669; lpla220668; lpne272624; mlep1769; mlot381; msme246196; mxan246197; ngon242231; nmen491; nmen65699; npha348780; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfur186497; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; reut264198; rpal258594; rsol305; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176280; sfle198214; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe299768; stok111955; styp99287; taci2303; tcru317025; tkod69014; tmar2336; tten119072; tthe300852; vcho243277; vfis312309; vvul196600; xaxo190486; xcam314565; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; afm; aor; bay; bbt; bcn; bov; bpd; bpl; bra; cfa; csa; ecv; ent; gga; jan; mfa; mgi; mjl; pau; pmc; rrs; sen; sfv; sit; spu; syr; syx; tet; xom; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: