Standard Compound Records

Database Entry: cq_00113

2D-Structure

3D-Structure

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Basic Information

Name:L-Homocysteine;L-2-Amino-4-mercaptobutyric acid
Synonyms:L-Homocysteine;L-2-Amino-4-mercaptobutyric acid;6027-13-0;C00155;(2S)-2-amino-4-mercapto-butanoic acid;(2S)-2-amino-4-sulfanyl-butanoic acid;HMDB00165;;(S)-2-Amino-4-mercaptobutanoate;(S)-2-Amino-4-mercaptobutanoic acid;(S)-2-amino-4-mercapto-Butanoate;(S)-2-amino-4-mercapto-Butanoic acid;(S)-Homocysteine;2-Amino-4-mercapto-L-butyrate;2-Amino-4-mercapto-L-butyric acid;2-Amino-4-mercaptobutyrate;2-Amino-4-mercaptobutyric acid;2-amino-4-mercapto-Butyrate;2-amino-4-mercapto-Butyric acid;Homocysteine;L-2-Amino-4-mercaptobutyrate;L-2-amino-4-mercapto-Butyrate;L-2-amino-4-mercapto-Butyric acid;homo-cys
Molecular Weight:135.18476
Formula:C4H9NO2S
CAS:6027-13-0;6027-13-0;454-28-4
Isomeric SMILES:C(CS)[C@@H](C(=O)O)N
Canonical SMILES:C(CS)C(C(=O)O)N
InChI:InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:879.0 mg/mL [MEYLAN,WM et al. (1996)]; 15.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.28 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]; -2.56 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00155
PubChem SID:3455
PubChem CID:91552
ChemIDplus:
CHEBI:17588
HMDB:|HMDB00165|
PDB Component ID:|HCS|
MetaCyc ID:|HOMO-CYS|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00355 ||

HMDB_PREDICTED_HNMR: HMDB00165 ||

HMDB_PREDICTED_CNMR: HMDB00165 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,14,13,93354.4N_AN_AN_A
2C2161317,15,7,81135.9N_AN_AN_A
3C4141117,11,1044175.0N_AN_AN_A
4N131017,3,455N_AN_AN_AN_A
5C2151216,12,5,62218.9N_AN_AN_A
6O11814,166N_AN_AN_AN_A
7O1071476N_AN_AN_AN_A
8S12915,288N_AN_AN_AN_A
9H9617N_AN_A3.49N_AN_AN_A
10H7516N_AN_A2.08N_AN_AN_A
11H8516N_AN_A2.08N_AN_AN_A
12H5415N_AN_A2.56N_AN_AN_A
13H6415N_AN_A2.56N_AN_AN_A
14H3313N_AN_A8.81N_AN_AN_A
15H4313N_AN_A8.81N_AN_AN_A
16H1111N_AN_A12.35N_AN_AN_A
17H2212N_AN_A1.5N_AN_AN_A

Mass Spectra related

C12N14 Mass data:135.035399228
C13N14 Mass data:139.048818579
C12N15 Mass data:136.032434121
C13N15 Mass data:140.045853473

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; ppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; ac; pae; pai; par; pfa; pfl; pfo; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; sp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tko; tma; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; art; azo; baf; bam; bbu; bcc; bch; bci; bcn; bfr; bga; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dvl; eci; ecp; ecsv; eli; emte; eppa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hdu; hne; hpa; hso; hwa; jan; ko; ldb; ljo; lma; lsl; lwe; mag; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pac; pat; pca; pcr; pde; pen; pgi; pin; pis; plt; pmi; pol; ppd; 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; ssp; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; xla; xtr; ypa; ypn; afer243159; aful2234; 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; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; 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; acb; acr; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cjd; cjj; ckl; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; ent; fjo; fno; fps; gga; gur; har; hbu; hha; hip; hiq; kra; lbj; lbl; lbu; lip; llm; lre; mae; maq; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 A3
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_02974|
Comments: