Standard Compound Records

Database Entry: cq_00003

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:NADH;DPNH
Synonyms:NADH;DPNH;C00004;[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid;[(2S,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid;[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid
Molecular Weight:665.440982
Formula:C21H29N7O14P2
CAS:
Isomeric SMILES:C1C=CN(C=C1C(=O)N)[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
Canonical SMILES:C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O
InChI:InChI=1/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4.12 mg/mL [MEYLAN,WM et al. (1996)]; 2.98 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.45 [Predicted by ALOGPS]; -5.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00004
PubChem SID:3306
PubChem CID:439153
ChemIDplus:
CHEBI:16908
HMDB:|HMDB01487|
PDB Component ID:
MetaCyc ID:|NADH|
UM-BBD ID:
BMRB ID:|NADH|

NMR related

MMCD Experimental_NMR: expnmr_00098 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01487||

HMDB_EXPERIMENTAL_HSQC: HMDB01487||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3514644,45,1177152.5160.397N_AN_A
2C3524746,50,1288140.5145.762N_AN_A
3C2635856,60,20,212225.224.134N_AN_A
4C3565163,53,1511103.0110.774N_AN_A
5C3534856,49,1333129.5131.651N_AN_A
6C3544960,49,1444145.0143.961N_AN_A
7C2625771,42,18,196662.177.464N_AN_A
8C2615670,41,16,175562.174.664N_AN_A
9C4595457,58,461212119.5126.954N_AN_A
10C4575259,48,441717156.0160.545N_AN_A
11C4585359,45,501919150.0155.183N_AN_A
12C3716662,69,40,29111181.184.938N_AN_A
13C3706561,68,39,28101081.683.941N_AN_A
14C3696471,67,36,27141475.277.915N_AN_A
15C3686370,66,35,26131375.777.503N_AN_A
16C3676269,65,34,25161673.477.959N_AN_A
17C3666168,64,33,24151574.081.475N_AN_A
18C3656067,50,40,23212190.5100.148N_AN_A
19C3645966,49,39,22202094.8107.421N_AN_A
20C4605563,54,5599116.5105.827N_AN_A
21C4555060,47,301818171.0173.117N_AN_A
22N484357,9,102222N_A83.808N_AN_A
23N474255,7,82323N_A99.891N_AN_A
24N443951,572424N_A258.134N_AN_A
25N454051,582525N_A250.021N_AN_A
26N464152,592626N_A264.684N_AN_A
27N504552,58,652828N_A174.127N_AN_A
28N494453,54,642727N_A126.061N_AN_A
29O363169,43030N_AN_AN_AN_A
30O353068,32929N_AN_AN_AN_A
31O342967,23232N_AN_AN_AN_A
32O332866,13131N_AN_AN_AN_A
33O383373,63636N_AN_AN_AN_A
34O373272,53434N_AN_AN_AN_A
35O3025553333N_AN_AN_AN_A
36O3227733736N_AN_AN_AN_A
37O3126723534N_AN_AN_AN_A
38O403571,654141N_AN_AN_AN_A
39O393470,644040N_AN_AN_AN_A
40O423762,733939N_AN_AN_AN_A
41O413661,723838N_AN_AN_AN_A
42O433873,724242N_AN_AN_AN_A
43P736838,32,42,434444N_A-5.338N_AN_A
44P726737,31,41,434343N_A-1.868N_AN_A
45H201663N_AN_A3.153.813N_AN_A
46H211663N_AN_A3.153.592N_AN_A
47H181562N_AN_A4.0355.763N_AN_A
48H191562N_AN_A4.2855.666N_AN_A
49H161461N_AN_A4.0355.426N_AN_A
50H171461N_AN_A4.2855.865N_AN_A
51H292471N_AN_A3.915.675N_AN_A
52H282370N_AN_A3.915.462N_AN_A
53H272269N_AN_A3.654.494N_AN_A
54H262168N_AN_A3.654.199N_AN_A
55H252067N_AN_A3.666.267N_AN_A
56H241966N_AN_A3.894.510N_AN_A
57H231865N_AN_A6.037.138N_AN_A
58H221764N_AN_A4.965.444N_AN_A
59H11951N_AN_A8.169.984N_AN_A
60H121052N_AN_A8.689.597N_AN_A
61H151356N_AN_A4.425.911N_AN_A
62H131153N_AN_A5.737.016N_AN_A
63H141254N_AN_A6.658.533N_AN_A
64H9848N_AN_A6.515.201N_AN_A
65H10848N_AN_A6.516.067N_AN_A
66H7747N_AN_A7.164.470N_AN_A
67H8747N_AN_A7.165.094N_AN_A
68H4436N_AN_A4.810.436N_AN_A
69H3335N_AN_A4.813.764N_AN_A
70H2234N_AN_A4.812.804N_AN_A
71H1133N_AN_A4.811.157N_AN_A
72H6638N_AN_A2.04.734N_AN_A
73H5537N_AN_A2.04.044N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01487||

C12N14 Mass data:665.124771697
C13N14 Mass data:686.195223291
C12N15 Mass data:672.104015949
C13N15 Mass data:693.174467543

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfr; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; cje; cjk; cjr; cme; cne; cpv; ctc; cte; cvi; dag; 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; 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; er; erw; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; 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; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; eu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pha; pho; plu; pma; pmm; pmn; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; po; spt; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tko; tma; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; 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; azo; baf; bam; bbk; bbu; bcc; bch; bci; bcn; bga; bmf; bpm; bpn; bta; bte; btl; bxe; cab; cac; cca; cch; cfa; cff; chu; chy; cmu; cno; cpa; cpe; cpf; cph; cpj; cpn; cpr; cps; cpt; crp; csa; cta; ctr; cya; cyb; daga; dde; deh; dge; dsy; dvl; dvu; ech; eci; ecp; ecsv; ecu; eli; emte; eru; esja; espu; fal; fnu; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; ljo; lma; lmf; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; neq; net; neu; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pgi; pin; pis; plt; pmi; pmu; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sag; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; smu; spa; spb; spd; spg; sph; spi; spj; spk; spm; spn; spo; spr; sps; spy; spz; sru; ssc; ssn; stc; stl; sus; swo; syd; sye; syf; syg; tan; tcx; tde; tdn; ter; tpa; tpe; uur; 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; cbd; cbe; 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; 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;biocyc;hmdb
Similar Structure:|cq_14512|
Comments: