Standard Compound Records

Database Entry: cq_00005

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:NADP+;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide
Synonyms:NADP+;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide;10213-33-9;162195-92-8;25158-33-2;27678-67-7;4-26-00-03672 (Beilstein Handbook Reference);53-59-8;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'->'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt;BRN 3885115;Codehydrase II;Codehydrogenase II;Coenzyme II;Cozymase II;EINECS 200-178-1;NAD phosphate;Nadide phosphate;Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5',5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt;TPN (nucleotide);[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid;[(2R,3R,4S,5S)-5-[[[[(2S,3S,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;HMDB00217;
Molecular Weight:743.405003
Formula:C21H28N7O17P3
CAS:10213-33-9;162195-92-8;25158-33-2;27678-67-7;53-59-8
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)OP(=O)(O)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)OP(=O)(O)O)O)O)O)C(=O)N
InChI:InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.34 mg/mL [MEYLAN,WM et al. (1996)]; 4.39 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.78 [Predicted by ALOGPS]; -3.914 [Predicted by PubChem via XLOGP]; -3.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00006
PubChem SID:148688
PubChem CID:5885
ChemIDplus:000053598
CHEBI:18009
HMDB:|HMDB00217|
PDB Component ID:
MetaCyc ID:|NADP|
UM-BBD ID:
BMRB ID:|NADP|

NMR related

MMCD Experimental_NMR: expnmr_00265 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00217||

HMDB_EXPERIMENTAL_HSQC: HMDB00217||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3544855,56,1411129.5N_AN_AN_A
2C3554954,62,1522147.5N_AN_AN_A
3C3565054,63,1633144.5N_AN_AN_A
4C3575162,63,1744147.5N_AN_AN_A
5C3524646,47,1277152.5N_AN_AN_A
6C3534748,51,1388140.5N_AN_AN_A
7C2655971,43,20,216661.8N_AN_AN_A
8C2645872,42,18,195568.3N_AN_AN_A
9C4625655,57,5899136.5N_AN_AN_A
10C4615559,60,481212119.5N_AN_AN_A
11C4595361,50,461717156.0N_AN_AN_A
12C4605461,47,511919150.0N_AN_AN_A
13C3716565,70,40,27111180.9N_AN_AN_A
14C3726664,69,41,28101081.8N_AN_AN_A
15C3706471,73,36,26141472.6N_AN_AN_A
16C3696372,68,35,25131376.2N_AN_AN_A
17C3686269,67,34,24151572.4N_AN_AN_A
18C3736770,66,44,29161674.7N_AN_AN_A
19C3666073,51,40,22212187.9N_AN_AN_A
20C3676168,63,41,23202095.9N_AN_AN_A
21C4585262,49,301818168.0N_AN_AN_A
22N504459,10,112222N_AN_AN_AN_A
23N494358,8,92323N_AN_AN_AN_A
24N464052,592424N_AN_AN_AN_A
25N474152,602525N_AN_AN_AN_A
26N484253,612626N_AN_AN_AN_A
27N514553,60,662828N_AN_AN_AN_A
28N635756,57,672727N_AN_AN_AN_A
29O363170,43030N_AN_AN_AN_A
30O353069,32929N_AN_AN_AN_A
31O342968,23131N_AN_AN_AN_A
32O373275,53333N_AN_AN_AN_A
33O383275,63433N_AN_AN_AN_A
34O393376,73838N_AN_AN_AN_A
35O11743636N_AN_AN_AN_A
36O3025583232N_AN_AN_AN_A
37O3227753533N_AN_AN_AN_A
38O3328763938N_AN_AN_AN_A
39O3126743736N_AN_AN_AN_A
40O403471,664343N_AN_AN_AN_A
41O413572,674242N_AN_AN_AN_A
42O433765,764141N_AN_AN_AN_A
43O423664,744040N_AN_AN_AN_A
44O443873,754444N_AN_AN_AN_A
45O453976,744545N_AN_AN_AN_A
46P756937,38,32,444646N_AN_AN_AN_A
47P767039,33,43,454848N_AN_AN_AN_A
48P74681,31,42,454747N_AN_AN_AN_A
49H201665N_AN_A4.035N_AN_AN_A
50H211665N_AN_A4.285N_AN_AN_A
51H181564N_AN_A4.035N_AN_AN_A
52H191564N_AN_A4.285N_AN_AN_A
53H272271N_AN_A3.91N_AN_AN_A
54H282372N_AN_A3.91N_AN_AN_A
55H262170N_AN_A3.65N_AN_AN_A
56H252069N_AN_A3.65N_AN_AN_A
57H241968N_AN_A3.66N_AN_AN_A
58H292473N_AN_A3.66N_AN_AN_A
59H221766N_AN_A6.03N_AN_AN_A
60H231867N_AN_A3.83N_AN_AN_A
61H141154N_AN_A8.75N_AN_AN_A
62H151255N_AN_A9.61N_AN_AN_A
63H161356N_AN_A9.48N_AN_AN_A
64H171457N_AN_A9.81N_AN_AN_A
65H12952N_AN_A8.16N_AN_AN_A
66H131053N_AN_A8.68N_AN_AN_A
67H10850N_AN_A6.51N_AN_AN_A
68H11850N_AN_A6.51N_AN_AN_A
69H8749N_AN_A7.85N_AN_AN_A
70H9749N_AN_A7.85N_AN_AN_A
71H4436N_AN_A4.81N_AN_AN_A
72H3335N_AN_A4.81N_AN_AN_A
73H2234N_AN_A4.81N_AN_AN_A
74H5537N_AN_A2.0N_AN_AN_A
75H6538N_AN_A2.0N_AN_AN_A
76H7639N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:743.075452041
C13N14 Mass data:764.145903635
C12N15 Mass data:750.054696293
C13N15 Mass data:771.125147887

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; 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; 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; 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; mja; mka; mle; mlo; mma; mmp; mmu; mmy; mpa; mpe; mpn; msu; tc; 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; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; fx; 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; xft; xoo; pe; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; baf; bam; bch; bci; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; deh; dge; dvl; eci; ecp; ecsv; eli; 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; msm; mst; mta; mtc; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; 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; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfx; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; xla; xtr; ypa; ype; 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; ang; 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; cmi; cth; dno; dpkn; drm; dsy; ech; ecv; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hip; hiq; kra; lbj; lbu; lip; llm; lre; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mpt; mse; msi; nis; nmc; nse; oan; ots; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; 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;biocyc
Similar Structure:|cq_14517|
Comments: