Standard Compound Records

Database Entry: cq_00489

2D-Structure

3D-Structure

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Basic Information

Name:Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine
Synonyms:Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;(S)-2-Amino-3-hydroxypropanoic acid;(S)-Serine;2-Amino-3-hydroxypropanoic acid;2-Amino-3-hydroxypropanoic acid, (S)-;4-04-00-03118 (Beilstein Handbook Reference);56-45-1;6898-95-9;BRN 1721404;EINECS 200-274-3;HSDB 680;L-SERINE;NSC 118365;Propanoic acid, 2-amino-3-hydroxy-, (S)-;SER (IUPAC abbrev);Serina [Spanish];Serine (VAN);Serine [USAN:INN];Serine, L-;Serinum [Latin];alpha-Amino-beta-hydroxypropionic acid;beta-Hydroxyalanine;(2S)-2-amino-3-hydroxy-propanoic acid
Molecular Weight:105.09258
Formula:C3H7NO3
CAS:56-45-1;6898-95-9;302-84-1
Isomeric SMILES:C([C@@H](C(=O)O)N)O
Canonical SMILES:C(C(C(=O)O)N)O
InChI:InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
Experimental Water Solubility:4.25E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:480.37 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.07 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.42 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00716
PubChem SID:148777
PubChem CID:5951
ChemIDplus:000056451
CHEBI:17822
HMDB:
PDB Component ID:|SER|
MetaCyc ID:|D-SERINE||SER|
UM-BBD ID:|c0933|
BMRB ID:|DL_serine|

NMR related

MMCD Experimental_NMR: expnmr_00198 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141212,13,11,72257.458.889N_AN_A
2C4121014,9,833175.0184.045N_AN_A
3C2131114,10,5,61163.570.174N_AN_A
4N11914,3,444N_A31.923N_AN_A
5O9712,166N_AN_AN_AN_A
6O861276N_AN_AN_AN_A
7O10813,255N_AN_AN_AN_A
8H7514N_AN_A3.584.920N_AN_A
9H5413N_AN_A3.8954.938N_AN_A
10H6413N_AN_A4.1455.346N_AN_A
11H3311N_AN_A8.811.831N_AN_A
12H4311N_AN_A8.811.734N_AN_A
13H119N_AN_A12.356.320N_AN_A
14H2210N_AN_A4.780.247N_AN_A

Mass Spectra related

C12N14 Mass data:105.042593096
C13N14 Mass data:108.05265761
C12N15 Mass data:106.039627989
C13N15 Mass data:109.049692503

Miscellanea

Order_Status:DONE
Organism:eco; map; ko; asp62977; bcer226900; bhal86665; bmel29459; bpse28450; btha57975; cvio243365; fnuc190304; gkau235909; lpla220668; msme246196; mtbrv; reut264198; rsol305; saur158878; saur158879; saur196620; saur282458; saur282459; sboy300268; sdys300267; sent209261; sent295319; sent90370; sepi176280; sfle198214; sthe264199; vcho243277; vcho; vpar223926; ypes187410; ypes632; ypse273123; afer243159; aful2234; amar234826; anae240017; apha212042; 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; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; rcon781; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur93062; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vfis312309; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;um-bbd
Similar Structure:|cq_00042||cq_00499|
Comments: