Standard Compound Records

Database Entry: cq_00011

2D-Structure

3D-Structure

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Basic Information

Name:S-Adenosyl-L-methionine;S-Adenosylmethionine
Synonyms:S-Adenosyl-L-methionine;S-Adenosylmethionine;(3S)-5'-((3-Amino-3-carboxylatopropyl)methylsulphonio)-5'-deoxyadenosine;23095-97-8;2613-02-7;28378-99-6;29908-03-0;5134-37-2;86522-35-2;86866-89-9;Active methionine;Ademetionine;Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt;Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt, (3S)-;Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt;Adenosylmethionine;AdoMet;CCRIS 7130;Donamet;EINECS 249-946-8;L-Methionine, S-adenosyl-;L-S-Adenosylmethionine;Methionine, S-adenosyl-;Methioninyladenylate;SAMe;(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate;(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate;HMDB01185;
Molecular Weight:398.43738
Formula:C15H22N6O5S
CAS:23095-97-8;2613-02-7;28378-99-6;29908-03-0;5134-37-2;86522-35-2;86866-89-9
Isomeric SMILES:C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O
Canonical SMILES:C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
InChI:InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.111 mg/mL [MEYLAN,WM et al. (1996)]; 1.18 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.98 [Predicted by ALOGPS]; -2.27 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00019
PubChem SID:176451
PubChem CID:34755
ChemIDplus:029908030
CHEBI:15414
HMDB:|HMDB01185|
PDB Component ID:|SAM|
MetaCyc ID:|S-ADENOSYLMETHIONINE|
UM-BBD ID:
BMRB ID:|S_adenosyl_L_methionine|

NMR related

MMCD Experimental_NMR: expnmr_00121 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1413434,10,11,121122.8N_AN_AN_A
2C3362928,29,855152.5N_AN_AN_A
3C3373030,33,966140.5N_AN_AN_A
4C2443742,49,17,182223.0N_AN_AN_A
5C2423544,34,13,143325.2N_AN_AN_A
6C2433647,34,15,164429.5N_AN_AN_A
7C4403338,39,3099119.5N_AN_AN_A
8C4383140,31,281212156.0N_AN_AN_A
9C4393240,29,331313150.0N_AN_AN_A
10C3474043,48,27,218860.9N_AN_AN_A
11C3484147,46,26,22101082.2N_AN_AN_A
12C3463948,45,25,20111173.4N_AN_AN_A
13C3453846,33,27,19141490.5N_AN_AN_A
14C3494244,35,32,237762.3N_AN_AN_A
15C4352849,1,241515178.0N_AN_AN_A
16N312438,4,51717N_AN_AN_AN_A
17N322549,6,71616N_AN_AN_AN_A
18N282136,381818N_AN_AN_AN_A
19N292236,391919N_AN_AN_AN_A
20N302337,402020N_AN_AN_AN_A
21N332637,39,452121N_AN_AN_AN_A
22O261948,32222N_AN_AN_AN_A
23O251846,22323N_AN_AN_AN_A
24O11352424N_A4.649N_AN_A
25O2417352524N_A40.439N_AN_A
26O272047,452626N_AN_AN_AN_A
27S342741,42,432727N_AN_AN_AN_A
28H10841N_AN_A0.866.263N_AN_A
29H11841N_AN_A0.865.643N_AN_A
30H12841N_AN_A0.864.448N_AN_A
31H171144N_AN_A1.88147.981N_AN_A
32H181144N_AN_A1.88157.212N_AN_A
33H13942N_AN_A1.33N_AN_AN_A
34H14942N_AN_A1.33N_AN_AN_A
35H151043N_AN_A1.335351.122N_AN_A
36H161043N_AN_A1.58532.449N_AN_A
37H211447N_AN_A3.83134.095N_AN_A
38H221548N_AN_A3.6518.417N_AN_A
39H201346N_AN_A3.66144.159N_AN_A
40H191245N_AN_A6.03146.836N_AN_A
41H231649N_AN_A3.4865.976N_AN_A
42H8636N_AN_A8.163.335N_AN_A
43H9737N_AN_A8.686.921N_AN_A
44H4431N_AN_A6.510.574N_AN_A
45H5431N_AN_A6.5110.353N_AN_A
46H6532N_AN_A8.813.887N_AN_A
47H7532N_AN_A8.813.337N_AN_A
48H3326N_AN_A4.810.660N_AN_A
49H2225N_AN_A4.810.332N_AN_A

Mass Spectra related

C12N14 Mass data:398.137238538
C13N14 Mass data:413.187561105
C12N15 Mass data:404.119447897
C13N15 Mass data:419.169770464

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; 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; 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; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eo; a; epba; eppa; epta; erg; eru; erw; 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; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; pa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; 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; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; er; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; ft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; aph; art; azo; baf; bam; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; emte; eosa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; mpa; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; ser; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; xft; 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; 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; acr; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbk; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; csc; cth; deb; dno; dpkn; drm; ecv; eli; ent; fjo; fno; fps; ftw; gga; gur; har; hbu; hip; hiq; kra; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; 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; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: