Standard Compound Records

Database Entry: cq_00007

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:CoA;Coenzyme A;CoA-SH
Synonyms:CoA;Coenzyme A;CoA-SH;153-46-8;16541-21-2;4151-41-1;85-61-0;COENZYME A;Depot-Zeel;EINECS 201-619-0;Zeel;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid;HMDB01423;
Molecular Weight:767.534123
Formula:C21H36N7O16P3S
CAS:153-46-8;16541-21-2;4151-41-1;85-61-0
Isomeric SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
InChI:InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:21.9 mg/mL [MEYLAN,WM et al. (1996)]; 4.86 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.61 [Predicted by ALOGPS]; -5.8 [Predicted by PubChem via XLOGP]; -5.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00010
PubChem SID:149812
PubChem CID:6816
ChemIDplus:000085610
CHEBI:15346
HMDB:|HMDB01423|
PDB Component ID:|COZ||COA|
MetaCyc ID:|CO-A||COA-GROUP|
UM-BBD ID:|c0919|
BMRB ID:|CoA|

NMR related

MMCD Experimental_NMR: expnmr_00273 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1685481,14,15,161116.2N_AN_AN_A
2C1697081,17,18,192116.2N_AN_AN_A
3C3614754,55,1299152.5N_AN_AN_A
4C3624856,60,131010140.5N_AN_AN_A
5C2756074,63,30,313335.1N_AN_AN_A
6C2745975,59,28,294437.1N_AN_AN_A
7C2735872,58,26,275542.3N_AN_AN_A
8C2725773,53,24,256626.7N_AN_AN_A
9C2705579,49,20,217761.9N_AN_AN_A
10C2715681,50,22,238862.1N_AN_AN_A
11C4675365,66,561313119.5N_AN_AN_A
12C4655167,57,541717156.0N_AN_AN_A
13C4665267,55,601818150.0N_AN_AN_A
14C3796470,80,48,35111178.5N_AN_AN_A
15C3786380,76,43,34141470.8N_AN_AN_A
16C3806579,78,51,36151574.7N_AN_AN_A
17C3766178,60,48,32202090.3N_AN_AN_A
18C3776264,81,42,33161677.2N_AN_AN_A
19C4634975,58,371212173.5N_AN_AN_A
20C4645077,59,381919172.0N_AN_AN_A
21C4816668,69,71,77212136.4N_AN_AN_A
22N574365,8,92222N_AN_AN_AN_A
23N544061,652525N_AN_AN_AN_A
24N554161,662626N_AN_AN_AN_A
25N564262,672727N_AN_AN_AN_A
26N584473,63,102323N_AN_AN_AN_A
27N594574,64,112424N_AN_AN_AN_A
28N604662,66,762828N_AN_AN_AN_A
29O433078,23030N_AN_AN_AN_A
30O422977,13131N_AN_AN_AN_A
31O443182,33333N_AN_AN_AN_A
32O453182,43433N_AN_AN_AN_A
33O463283,53636N_AN_AN_AN_A
34O473384,63838N_AN_AN_AN_A
35O3724632929N_AN_AN_AN_A
36O3825643232N_AN_AN_AN_A
37O3926823533N_AN_AN_AN_A
38O4027833736N_AN_AN_AN_A
39O4128843938N_AN_AN_AN_A
40O483479,764242N_AN_AN_AN_A
41O493570,834040N_AN_AN_AN_A
42O503671,844141N_AN_AN_AN_A
43O513780,824343N_AN_AN_AN_A
44O523883,844444N_AN_AN_AN_A
45P826744,45,39,514545N_AN_AN_AN_A
46P836846,40,49,524646N_AN_AN_AN_A
47P846947,41,50,524747N_AN_AN_AN_A
48S533972,74848N_AN_AN_AN_A
49H141268N_AN_A1.11N_AN_AN_A
50H151268N_AN_A1.11N_AN_AN_A
51H161268N_AN_A1.11N_AN_AN_A
52H171269N_AN_A1.11N_AN_AN_A
53H181269N_AN_A1.11N_AN_AN_A
54H191269N_AN_A1.11N_AN_AN_A
55H301875N_AN_A2.44N_AN_AN_A
56H311875N_AN_A2.44N_AN_AN_A
57H281774N_AN_A3.48N_AN_AN_A
58H291774N_AN_A3.48N_AN_AN_A
59H261673N_AN_A3.5N_AN_AN_A
60H271673N_AN_A3.5N_AN_AN_A
61H241572N_AN_A2.82N_AN_AN_A
62H251572N_AN_A2.82N_AN_AN_A
63H201370N_AN_A4.035N_AN_AN_A
64H211370N_AN_A4.285N_AN_AN_A
65H221471N_AN_A3.825N_AN_AN_A
66H231471N_AN_A4.075N_AN_AN_A
67H352279N_AN_A3.91N_AN_AN_A
68H342178N_AN_A3.66N_AN_AN_A
69H362380N_AN_A3.65N_AN_AN_A
70H321976N_AN_A6.03N_AN_AN_A
71H332077N_AN_A4.14N_AN_AN_A
72H121061N_AN_A8.16N_AN_AN_A
73H131162N_AN_A8.68N_AN_AN_A
74H8757N_AN_A6.51N_AN_AN_A
75H9757N_AN_A6.51N_AN_AN_A
76H10858N_AN_A8.01N_AN_AN_A
77H11959N_AN_A8.01N_AN_AN_A
78H2243N_AN_A4.81N_AN_AN_A
79H1142N_AN_A4.14N_AN_AN_A
80H3344N_AN_A2.0N_AN_AN_A
81H4345N_AN_A2.0N_AN_AN_A
82H5446N_AN_A2.0N_AN_AN_A
83H6547N_AN_A2.0N_AN_AN_A
84H7653N_AN_A1.5N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01423||

C12N14 Mass data:767.115208366
C13N14 Mass data:788.185659959
C12N15 Mass data:774.094452618
C13N15 Mass data:795.164904212

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; 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; bta; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cfa; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; 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; ecu; efa; egar; eg; a; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; ja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; ptr; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; ac; 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; ssc; 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; ch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xla; xoo; xtr; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egma; eli; emte; 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; mcp; mes; mfa; mgm; mja; mkm; mmc; mmr; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sac; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; vch; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gur; har; hip; kra; lbj; lbu; lip; llm; lre; mbb; mbu; mgi; mhu; mjl; mms; mmw; mpt; mse; msi; nis; nmc; oan; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: