Standard Compound Records

Database Entry: cq_00013

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine
Synonyms:S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine;75899-14-8;BRN 5166233;D-Ribitol, 5-S-(3-amino-3-carboxypropyl)-1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S,5(S))-;Formycinylhomocysteine;(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid;(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid;HMDB00939;;(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine;2-S-adenosyl-L-homocysteine;5'-Deoxy-S-adenosyl-L-homocysteine;5'-S-(3-amino-3-carboxypropyl)-5'-thio-L-Adenosine;Adenosyl-homo-CYS;Adenosyl-l-homocysteine;Adenosylhomo-CYS;Adenosylhomocysteine;Adohcy;L-s-adenosylhomocysteine;S-(5'-Deoxyadenosine-5')-L-homocysteine;S-(5'-adenosyl)-L-homocysteine;S-(5'-deoxyadenosin-5'-yl)-L-homocysteine;S-adenosyl-homocysteine;SAH;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
Molecular Weight:384.4108
Formula:C14H20N6O5S
CAS:75899-14-8;979-92-0
Isomeric SMILES:C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O
Canonical SMILES:C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O
InChI:InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:4.08 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.36 [Predicted by ALOGPS]; -3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00021
PubChem SID:3862936
PubChem CID:439155
ChemIDplus:075899148
CHEBI:16680
HMDB:|HMDB00939|
PDB Component ID:|SAH|
MetaCyc ID:|ADENOSYL-HOMO-CYS|
UM-BBD ID:
BMRB ID:|S_Adenosyl_L_homocysteine|

NMR related

MMCD Experimental_NMR: expnmr_00291 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3332827,28,844152.5N_AN_AN_A
2C3353029,32,955140.5N_AN_AN_A
3C2413639,46,14,151133.7N_AN_AN_A
4C2393441,26,10,112227.8N_AN_AN_A
5C2403544,26,12,133336.6N_AN_AN_A
6C4383336,37,2988119.5N_AN_AN_A
7C4363138,30,271111156.0N_AN_AN_A
8C4373238,28,321212150.0N_AN_AN_A
9C3443940,45,25,187783.3N_AN_AN_A
10C3454044,43,24,199978.3N_AN_AN_A
11C3433845,42,23,17101073.0N_AN_AN_A
12C3423743,32,25,16131390.1N_AN_AN_A
13C3464141,34,31,206654.7N_AN_AN_A
14C4342946,22,211414175.0N_AN_AN_A
15N302536,4,51616N_AN_AN_AN_A
16N312646,6,71515N_AN_AN_AN_A
17N272233,361717N_AN_AN_AN_A
18N282333,371818N_AN_AN_AN_A
19N292435,381919N_AN_AN_AN_A
20N322735,37,422020N_AN_AN_AN_A
21O241945,32121N_AN_AN_AN_A
22O231843,22222N_AN_AN_AN_A
23O221734,12323N_AN_AN_AN_A
24O2116342423N_AN_AN_AN_A
25O252044,422525N_AN_AN_AN_A
26S262139,402626N_AN_AN_AN_A
27H141041N_AN_A2.15N_AN_AN_A
28H151041N_AN_A2.15N_AN_AN_A
29H10839N_AN_A2.44N_AN_AN_A
30H11839N_AN_A2.44N_AN_AN_A
31H12940N_AN_A2.445N_AN_AN_A
32H13940N_AN_A2.695N_AN_AN_A
33H181344N_AN_A4.1N_AN_AN_A
34H191445N_AN_A3.65N_AN_AN_A
35H171243N_AN_A3.66N_AN_AN_A
36H161142N_AN_A6.03N_AN_AN_A
37H201546N_AN_A3.49N_AN_AN_A
38H8633N_AN_A8.16N_AN_AN_A
39H9735N_AN_A8.68N_AN_AN_A
40H4430N_AN_A6.51N_AN_AN_A
41H5430N_AN_A6.51N_AN_AN_A
42H6531N_AN_A8.81N_AN_AN_A
43H7531N_AN_A8.81N_AN_AN_A
44H3324N_AN_A4.81N_AN_AN_A
45H2223N_AN_A4.81N_AN_AN_A
46H1122N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:384.121588474
C13N14 Mass data:398.168556203
C12N15 Mass data:390.103797833
C13N15 Mass data:404.150765562

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; 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; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; mac; map; mba; mbo; mca; mfl; mga; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpu; msu; mtc; mth; mtu; neu; fa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rfe; rno; rpa; rso; rsp; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; pg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tpa; tpv; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wbr; 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; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cff; chu; cpf; cph; cpr; csa; cya; cyb; dde; dge; dvl; eci; ecp; ecsv; eli; emte; esja; espu; fal; fra; ftf; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; msy; mta; mtp; mva; mxa; nar; nca; net; nfa; nha; nmu; osa; pat; pca; pcr; pde; pen; pis; plt; pmi; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; saz; sbo; sde; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; spg; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tbr; tcr; tcx; tdn; ter; tpe; xla; 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; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; ent; fjo; fno; fps; fth; ftn; ftw; 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; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sao; sat; sbl; sbm; sdn; sen; sfv; shn; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vei; vok; xau; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: