Standard Compound Records

Database Entry: cq_00097

2D-Structure

3D-Structure

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Basic Information

Name:D-Alanine;D-2-Aminopropionic acid
Synonyms:D-Alanine;D-2-Aminopropionic acid;(R)-2-Aminopropionsaeure;(R)-Alanine;338-69-2;Alanine D-form;Alanine, D-;Ba 2776;D-alpha-Aminopropionsaeure;EINECS 206-418-1;NSC 158286;(2S)-2-aminopropanoic acid
Molecular Weight:89.09318
Formula:C3H7NO2
CAS:338-69-2
Isomeric SMILES:C[C@H](C(=O)O)N
Canonical SMILES:CC(C(=O)O)N
InChI:InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Experimental Water Solubility:1.65E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:446.52 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.99 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00133
PubChem SID:213260
PubChem CID:71080
ChemIDplus:000338692
CHEBI:15570
HMDB:
PDB Component ID:|DAL|
MetaCyc ID:|D-ALANINE|
UM-BBD ID:
BMRB ID:|D_alanine|

NMR related

MMCD Experimental_NMR: expnmr_00246 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131011,12,10,72251.5N_AN_AN_A
2C411813,9,833175.0N_AN_AN_A
3C112913,4,5,61119.6N_AN_AN_A
4N10713,2,344N_AN_AN_AN_A
5O9611,155N_AN_AN_AN_A
6O851165N_AN_AN_AN_A
7H7413N_AN_A3.67N_AN_AN_A
8H4312N_AN_A1.23N_AN_AN_A
9H5312N_AN_A1.23N_AN_AN_A
10H6312N_AN_A1.23N_AN_AN_A
11H2210N_AN_A8.81N_AN_AN_A
12H3210N_AN_A8.81N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A

Mass Spectra related

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:aae; aci; ama; ana; atc; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cac; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cmu; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dar; deh; det; dncr; dps; dra; dvu; eath; eba; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehvu; emtr; eosa; estu; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hpj; hpy; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mle; mlo; mmp; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nwi; oih; pac; pae; par; pcu; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tbd; tcr; tde; tel; tfu; tma; tpa; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; baf; bam; bbk; bch; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dvl; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; jan; ko; ldb; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; afer243159; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mkan190192; mlep1769; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nwin323098; pacn267747; parc259536; pcar338963; pfa; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; twhi203267; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acb; acr; afw; amt; apl; asu; bay; bbt; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftw; gur; har; hip; hiq; kra; lbu; lip; llm; lre; mbb; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; ots; pap; pau; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; ssa; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00927||cq_00025|
Comments: