Standard Compound Records

Database Entry: cq_00002

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:NAD+;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide
Synonyms:NAD+;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;159929-29-0;3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt;30429-30-2;5-26-16-00399 (Beilstein Handbook Reference);53-84-9;Adenine-nicotinamide dinucleotide;Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt;Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt;BRN 3584133;CO-1;Codehydrase I;Codehydrogenase I;Coenzyme I;Cozymase I;EINECS 200-184-4;Enzopride;NADIDE;NSC 20272;Nadida [INN-Spanish];Nadide [USAN:BAN:INN:JAN];Nadidum [INN-Latin];Nicotinamide dinucleotide;Nicotinamide-adenine dinucleotide;Nicotineamide adenine dinucleotide;Oxidized diphosphopyridine nucleotide;Pyridine, nucleotide diphosphate;Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt;beta-Diphosphopyridine nucleotide;beta-NAD;beta-NAD+;beta-Nicotinamide adenine dinucleotide;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid;[[(2S,3S,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid;HMDB00902;HMDB01487;;3-Carbamoyl-1-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt;3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt;CO-I;Carbonyl [14C] NAD+;Cozymase;DPN+;DPN-ox;Endopride;NAD trihydrate;NAD-ox;NAD-oxidized;NAH;Nadida;Nadidum;Pyridine nucleotide diphosphate;[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl) hydrogen phosphate;[14C] NAD+;[32P] NAD+;[adenylate-32-P]-NAD+;beta-DPN;beta-Nicotinamide adenine dinucleotide trihydrate;diphosphopyridine nucleotide oxidized;nicotinamide adenine dinucleotide oxidized
Molecular Weight:663.425102
Formula:C21H27N7O14P2
CAS:159929-29-0;30429-30-2;53-84-9
Isomeric SMILES:C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N
Canonical SMILES:C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N
InChI:InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Experimental Water Solubility:752.5 mg/mL [HMP experimental]
Predicted Water Solubility:2.24 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.20 [Predicted by ALOGPS]; -3.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00003
PubChem SID:148694
PubChem CID:5892
ChemIDplus:000053849
CHEBI:15846
HMDB:|HMDB00902|
PDB Component ID:|NAD|
MetaCyc ID:|NAD|
UM-BBD ID:
BMRB ID:|NAD|

NMR related

MMCD Experimental_NMR: expnmr_00097 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00902||

HMDB_EXPERIMENTAL_HSQC: HMDB00902||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3504651,52,1311129.5145.306N_AN_A
2C3514750,58,1422147.5137.170N_AN_A
3C3524850,59,1533144.5151.567N_AN_A
4C3534958,59,1644147.5169.931N_AN_A
5C3484442,43,1177152.5170.960N_AN_A
6C3494544,47,1288140.5163.106N_AN_A
7C2615768,40,19,206662.170.924N_AN_A
8C2605669,39,17,185568.3219.471N_AN_A
9C4585451,53,5499136.5127.738N_AN_A
10C4575355,56,441212119.5159.509N_AN_A
11C4555157,46,421717156.0150.740N_AN_A
12C4565257,43,471919150.0164.283N_AN_A
13C3686461,66,37,27111181.175.900N_AN_A
14C3696560,67,38,28101081.888.161N_AN_A
15C3666268,64,34,25141475.285.321N_AN_A
16C3676369,65,35,26131376.273.271N_AN_A
17C3646066,62,32,23161673.4105.135N_AN_A
18C3656167,63,33,24151572.474.861N_AN_A
19C3625864,47,37,21212190.569.028N_AN_A
20C3635965,59,38,22202095.990.006N_AN_A
21C4545058,45,291818168.0154.806N_AN_A
22N464255,9,102222N_A109.931N_AN_A
23N454154,7,82323N_A270.064N_AN_A
24N423848,552424N_AN_AN_AN_A
25N433948,562525N_A268.060N_AN_A
26N444049,572626N_A262.095N_AN_A
27N474349,56,622828N_A79.315N_AN_A
28N595552,53,632727N_A144.139N_AN_A
29O343066,43030N_AN_AN_AN_A
30O353167,52929N_AN_AN_AN_A
31O322864,23232N_AN_AN_AN_A
32O332965,33131N_AN_AN_AN_A
33O363271,63636N_AN_AN_AN_A
34O11703434N_A3.003N_AN_A
35O2925543333N_AN_AN_AN_A
36O3127713736N_AN_AN_AN_A
37O3026703534N_AN_AN_AN_A
38O373368,624141N_AN_AN_AN_A
39O383469,634040N_AN_AN_AN_A
40O403661,713939N_AN_AN_AN_A
41O393560,703838N_AN_AN_AN_A
42O413771,704242N_AN_AN_AN_A
43P716736,31,40,414444N_A-10.833N_AN_A
44P70661,30,39,414343N_A90.556N_AN_A
45H191661N_AN_A4.0354.991N_AN_A
46H201661N_AN_A4.2855.440N_AN_A
47H171560N_AN_A4.0355.874N_AN_A
48H181560N_AN_A4.2855.373N_AN_A
49H272368N_AN_A3.915.566N_AN_A
50H282469N_AN_A3.916.888N_AN_A
51H252166N_AN_A3.654.711N_AN_A
52H262267N_AN_A3.654.603N_AN_A
53H231964N_AN_A3.665.297N_AN_A
54H242065N_AN_A3.664.512N_AN_A
55H211762N_AN_A6.037.252N_AN_A
56H221863N_AN_A3.837.058N_AN_A
57H131150N_AN_A8.758.715N_AN_A
58H141251N_AN_A9.619.340N_AN_A
59H151352N_AN_A9.4812.100N_AN_A
60H161453N_AN_A9.8110.602N_AN_A
61H11948N_AN_A8.1610.779N_AN_A
62H121049N_AN_A8.689.215N_AN_A
63H9846N_AN_A6.515.451N_AN_A
64H10846N_AN_A6.516.161N_AN_A
65H7745N_AN_A7.855.887N_AN_A
66H8745N_AN_A7.859.013N_AN_A
67H4434N_AN_A4.812.729N_AN_A
68H5535N_AN_A4.815.967N_AN_A
69H2232N_AN_A4.811.717N_AN_A
70H3333N_AN_A4.811.695N_AN_A
71H6636N_AN_A2.04.664N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00902||

C12N14 Mass data:663.109121633
C13N14 Mass data:684.179573226
C12N15 Mass data:670.088365885
C13N15 Mass data:691.158817479

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; bfr; 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; eosa; 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; mu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; 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; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; ar; 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; 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; br; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; afm; aha; ajs; ani; aor; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cab; cca; cch; cfa; cff; chu; cmu; cno; cpa; cpf; cph; cpj; cpn; cpr; cpt; crp; csa; cta; ctr; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; ecu; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; mmu; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sar; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tan; tcx; tdn; ter; tpe; wbr; xla; xom; xtr; 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; acb; acr; afw; amt; ang; 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; hbu; hip; hiq; kla; kra; lbj; lbr; lbu; lca; lga; llc; llm; lme; lre; mae; mbb; mbn; mcc; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_14513||cq_14511|
Comments: