Standard Compound Records

Database Entry: cq_00496

2D-Structure

3D-Structure

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Basic Information

Name:Cysteine;2-Amino-3-mercaptopropionic acid
Synonyms:Cysteine;2-Amino-3-mercaptopropionic acid;(R)-2-Amino-3-mercaptopropanoic acid;(R)-2-Amino-3-mercaptopropionic acid;(R)-Cysteine;2-Amino-3-mercaptopropanoic acid, (R)-;4371-52-2;52-90-4;7048-04-6;AI3-26559;CCRIS 912;Cisteina [INN-Spanish];Cisteina [Spanish];Cisteinum [Latin];Cystein;Cysteine, L-;Cysteinum [INN-Latin];EINECS 200-158-2;FEMA No. 3263;HSDB 2109;Half cystine;Half-cystine;L-(+)-Cysteine;L-2-Amino-3-mercaptopropanoic acid;L-Alanine, 3-mercapto-;L-CYSTEINE;NSC-8746;Propanoic acid, 2-amino-3-mercapto-, (R)-;Thioserine;alpha-Amino-beta-mercaptopropanoic acid, L-;alpha-Amino-beta-mercaptopropionic acid, L-;alpha-Amino-beta-thiolpropionic acid;alpha-Amino-beta-thiolpropionic acid, L-;beta-Mercaptoalanine;beta-Mercaptoalanine, L-;(2R)-2-amino-3-mercapto-propanoic acid;(2R)-2-amino-3-sulfanyl-propanoic acid;HMDB00574;;(+)-2-Amino-3-mercaptopropionic acid;(2R)-2-amino-3-mercaptopropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(R)-2-Amino-3-mercaptopropanoate;(R)-2-amino-3-mercapto-Propanoate;(R)-2-amino-3-mercapto-Propanoic acid;(r)-(+)-cysteine;2-Amino-3-mercaptopropanoic acid;2-Amino-3-mercaptopropionate;3-mercapto-L-Alanine;B-mercaptoalanine;CYS;CYS NH3+ COOH;Carbocysteine;Cisteina;Cisteinum;Cysteinum;FCY;Free cysteine;L cysteine;L-2-Amino-3-mercaptopropionic acid;L-CYS;L-cystein;L-zystein;Polycysteine
Molecular Weight:121.15818
Formula:C3H7NO2S
CAS:4371-52-2;52-90-4;7048-04-6;3374-22-9
Isomeric SMILES:C([C@@H](C(=O)O)N)S
Canonical SMILES:C(C(C(=O)O)N)S
InChI:InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Experimental Water Solubility:277 mg/mL at 25 oC [BEILSTEIN]; 277.0 mg/mL [BEILSTEIN]
Predicted Water Solubility:23.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.49 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.56 [Predicted by ALOGPS]; -2.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00736
PubChem SID:148667
PubChem CID:5862
ChemIDplus:000052904
CHEBI:15356
HMDB:|HMDB00574|
PDB Component ID:|CYS|
MetaCyc ID:|CYS||D-CYSTEINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00574||

HMDB_EXPERIMENTAL_CNMR: HMDB00574||

HMDB_EXPERIMENTAL_HSQC: HMDB00574||

HMDB_PREDICTED_HNMR: HMDB00574 ||

HMDB_PREDICTED_CNMR: HMDB00574 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4121014,8,933175.0188.880N_A176.96
2C3141212,11,13,72258.558.122N_A58.18
3O861255N_AN_AN_AN_A
4N11914,3,444N_A30.576N_AN_A
5O9712,165N_AN_AN_AN_A
6S10813,277N_AN_AN_AN_A
7C2131114,10,5,61129.132.275N_A28.40
8H7514N_AN_A3.814.085N_AN_A
9H5413N_AN_A2.9253.382N_AN_A
10H6413N_AN_A3.1753.444N_AN_A
11H3311N_AN_A8.811.406N_AN_A
12H4311N_AN_A8.811.723N_AN_A
13H119N_AN_A12.356.551N_AN_A
14H2210N_AN_A1.55.557N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00574||

C12N14 Mass data:121.019749164
C13N14 Mass data:124.029813678
C12N15 Mass data:122.016784057
C13N15 Mass data:125.026848571

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; 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; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00065||cq_00535|
Comments: