Standard Compound Records

Database Entry: cq_00009

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:FAD;Flavin adenine dinucleotide
Synonyms:FAD;Flavin adenine dinucleotide;146-14-5;16426-55-4;1H-Purin-6-amine, flavin dinucleotide;1H-Purin-6-amine, flavine dinucleotide;4-26-00-03632 (Beilstein Handbook Reference);ADENOSINE 5'-(TRIHYDROGEN PYROPHOSPHATE), 5'-5'-ESTER with RIBOFLAVINE;Adenine-flavin dinucleotide;Adenine-flavine dinucleotide;Adenine-riboflavin dinuceotide;Adenine-riboflavin dinucleotide;Adenine-riboflavine dinucleotide;BRN 0078150;EINECS 205-663-1;Flamitajin B;Flanin F;Flavin adenin dinucleotide;Flavin adenin dinucleotide [JAN];Flavin-adenine dinucleotide;Flavinat;Flavine adenosine diphosphate;Flavine-adenine dinucleotide;Flavitan;Flaziren (free acid);Isoalloxazine-adenine dinucleotide;NSC 112207;Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine;Riboflavin 5'-(trihydrogen diphosphate), P'-5'-ester with adenosine;Riboflavin 5'-adenosine diphosphate;Riboflavin-adenine dinucleotide;Riboflavine-adenine dinucleotide;HMDB01248;
Molecular Weight:785.549742
Formula:C27H33N9O15P2
CAS:146-14-5;16426-55-4
Isomeric SMILES:CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O
Canonical SMILES:CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O
InChI:InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1
Experimental Water Solubility:5 mg/mL [HMP experimental]
Predicted Water Solubility:4.42 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.78 [Predicted by ALOGPS]; -5.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00016
PubChem SID:152122
PubChem CID:8964
ChemIDplus:000146145
CHEBI:16238
HMDB:|HMDB01248|
PDB Component ID:|FAD|
MetaCyc ID:|FAD|
UM-BBD ID:
BMRB ID:|FAD|

NMR related

MMCD Experimental_NMR: expnmr_00211 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01248||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1736571,15,16,171121.8N_AN_AN_A
2C1746672,18,19,202221.8N_AN_AN_A
3C3615371,69,1333124.5N_AN_AN_A
4C3625472,70,1444114.5N_AN_AN_A
5C3585049,50,1188152.5N_AN_AN_A
6C3595152,56,1299140.5N_AN_AN_A
7C2766884,47,23,247762.1N_AN_AN_A
8C2776980,57,25,265547.6N_AN_AN_A
9C2756779,46,21,226664.9N_AN_AN_A
10C4716373,61,721010126.5N_AN_AN_A
11C4726474,62,711111136.0N_AN_AN_A
12C4696161,70,531212131.5N_AN_AN_A
13C4706262,69,571313135.0N_AN_AN_A
14C4686064,65,521717119.5N_AN_AN_A
15C4675963,66,531818149.5N_AN_AN_A
16C4645668,54,492222156.0N_AN_AN_A
17C4635567,55,352525157.5N_AN_AN_A
18C4655768,50,562323150.0N_AN_AN_A
19C4665867,51,572424150.5N_AN_AN_A
20C4605255,51,342727159.5N_AN_AN_A
21C3847676,83,45,33161681.1N_AN_AN_A
22C3837584,81,42,32202075.2N_AN_AN_A
23C3817383,78,40,30212173.4N_AN_AN_A
24C3787081,56,45,27262690.5N_AN_AN_A
25C3807277,82,39,29141469.4N_AN_AN_A
26C3797175,82,38,28151569.2N_AN_AN_A
27C3827480,79,41,31191974.2N_AN_AN_A
28N544664,8,92828N_AN_AN_AN_A
29N554763,60,103434N_AN_AN_AN_A
30N494158,642929N_AN_AN_AN_A
31N504258,653030N_AN_AN_AN_A
32N524459,683131N_AN_AN_AN_A
33N534569,673232N_AN_AN_AN_A
34N514366,603333N_AN_AN_AN_A
35N564859,65,783636N_AN_AN_AN_A
36N574977,70,663535N_AN_AN_AN_A
37O423483,54040N_AN_AN_AN_A
38O403281,34141N_AN_AN_AN_A
39O393180,23737N_AN_AN_AN_A
40O383079,13838N_AN_AN_AN_A
41O413382,43939N_AN_AN_AN_A
42O443686,74646N_AN_AN_AN_A
43O433585,64444N_AN_AN_AN_A
44O3527634242N_AN_AN_AN_A
45O3426604343N_AN_AN_AN_A
46O3729864746N_AN_AN_AN_A
47O3628854544N_AN_AN_AN_A
48O453784,785050N_AN_AN_AN_A
49O473976,864949N_AN_AN_AN_A
50O463875,854848N_AN_AN_AN_A
51O484086,855151N_AN_AN_AN_A
52P867844,37,47,485353N_AN_AN_AN_A
53P857743,36,46,485252N_AN_AN_AN_A
54H151473N_AN_A2.35N_AN_AN_A
55H161473N_AN_A2.35N_AN_AN_A
56H171473N_AN_A2.35N_AN_AN_A
57H181574N_AN_A2.35N_AN_AN_A
58H191574N_AN_A2.35N_AN_AN_A
59H201574N_AN_A2.35N_AN_AN_A
60H231776N_AN_A4.035N_AN_AN_A
61H241776N_AN_A4.285N_AN_AN_A
62H251877N_AN_A3.085N_AN_AN_A
63H261877N_AN_A3.335N_AN_AN_A
64H211675N_AN_A4.055N_AN_AN_A
65H221675N_AN_A4.305N_AN_AN_A
66H332584N_AN_A3.91N_AN_AN_A
67H322483N_AN_A3.65N_AN_AN_A
68H302281N_AN_A3.66N_AN_AN_A
69H271978N_AN_A6.03N_AN_AN_A
70H292180N_AN_A3.53N_AN_AN_A
71H282079N_AN_A3.38N_AN_AN_A
72H312382N_AN_A3.37N_AN_AN_A
73H131261N_AN_A6.72N_AN_AN_A
74H141362N_AN_A6.11N_AN_AN_A
75H111058N_AN_A8.16N_AN_AN_A
76H121159N_AN_A8.68N_AN_AN_A
77H8854N_AN_A6.51N_AN_AN_A
78H9854N_AN_A6.51N_AN_AN_A
79H10955N_AN_A9.99N_AN_AN_A
80H5542N_AN_A4.81N_AN_AN_A
81H3340N_AN_A4.81N_AN_AN_A
82H2239N_AN_A4.81N_AN_AN_A
83H1138N_AN_A4.81N_AN_AN_A
84H4441N_AN_A4.81N_AN_AN_A
85H7744N_AN_A2.0N_AN_AN_A
86H6643N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:785.157134458
C13N14 Mass data:812.247715078
C12N15 Mass data:794.130448496
C13N15 Mass data:821.221029117

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ama; ana; atc; atu; ava; baa; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cje; cjk; cjr; cmu; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dar; dbmo; dcgr; dcin; ddha; ddpo; det; dfru; dkla; dkwa; dme; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dvu; dyli; eath; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egar; egma; egra; elco; emtr; eppa; epta; erg; eru; erw; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mge; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nwi; oih; pac; pae; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; reu; rno; rso; rsp; sac; sag; 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; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tde; tel; tfu; tma; tpa; tpv; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; aeh; aha; bfr; bmf; bpm; bpn; bte; cch; cff; chu; chy; cpf; cpr; cya; cyb; dde; deh; eci; ecp; emte; fal; fra; ftf; ftl; gbe; gme; hac; hch; hne; hso; ko; ldb; lsa; lsl; lwe; mag; mav; mcp; mes; mfa; mmr; msm; mta; nar; net; nmu; pat; pca; pen; pfo; plt; pmi; pol; ptr; rde; ret; rfr; rha; rme; rru; saa; sab; sak; sat; sbo; sdy; sgl; she; shm; shw; spd; sph; spi; spj; spk; sru; syd; sye; syf; syg; tbd; tdn; ter; xcv; xla; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; asp76114; avar240292; babo262698; 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; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; 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; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; acr; ade; afm; aph; apl; asu; bam; bbk; bbt; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bxe; cba; cbd; cbf; cbh; ccv; cfa; cfe; cha; cmi; csa; dge; dpkn; dsy; ech; ecv; eli; ent; fps; ftw; gga; har; hha; hpa; jan; lbu; lip; llm; maq; mmc; mms; mmw; nmc; nse; pap; pau; pcr; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; rma; sal; sao; saz; sbl; sde; sdn; sen; sfr; sfv; shn; slo; spc; spf; swo; syr; syx; tan; vok; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_13198||cq_13205|
Comments: