Standard Compound Records

Database Entry: cq_00121

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:UDPglucuronate;UDP-D-glucuronate;UDP-glucuronate
Synonyms:UDPglucuronate;UDP-D-glucuronate;UDP-glucuronate;14520-48-0;2616-64-0;30329-32-9;3545-73-1;5918-40-1;UDPGA;URIDINE DIPHOSPHATE GLUCURONIC ACID;Udp glucuronic acid;Udp-glucuronic acid;Uridine 5'-diphospho-glucuronic acid;Uridine diphosphoglucuronic acid;Uridinediphosphoglucuronic acid;alpha-D-Glucopyranuronic acid, 1-P'-ester with uridine 5'-(trihydrogen diphosphate);(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid;HMDB00935;HMDB01384;UDP-alpha-D-glucuronate;UDP-D-glucuronic acid;Uridine 5'-diphospho-a-D-glucuronate;Uridine 5'-diphospho-a-D-glucuronic acid;Uridine 5'-diphosphoglucuronate;Uridine 5'-diphosphoglucuronic acid;Uridine diphosphate glucuronate;Uridine diphosphate-glucuronate;Uridine diphospho-D-glucuronate;Uridine diphospho-D-glucuronic acid;Uridine diphosphoglucuronate;Uridine pyrophosphoglucuronate;Uridine pyrophosphoglucuronic acid;a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate;UDP glucuronate;(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic
Molecular Weight:580.285302
Formula:C15H22N2O18P2
CAS:14520-48-0;2616-64-0;30329-32-9;3545-73-1;5918-40-1
Isomeric SMILES:C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
Canonical SMILES:C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
InChI:InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:19.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.20 [Predicted by ALOGPS]; -6.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00167
PubChem SID:160632
PubChem CID:17473
ChemIDplus:002616640
CHEBI:17200
HMDB:|HMDB00935||HMDB01384|
PDB Component ID:
MetaCyc ID:|UDP-GLUCURONATE|
UM-BBD ID:
BMRB ID:|UDPglucuronate|

NMR related

MMCD Experimental_NMR: expnmr_00294 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3474644,46,1111102.5N_AN_AN_A
2C3444347,42,1022141.0N_AN_AN_A
3C2484757,38,12,133362.1N_AN_AN_A
4C4464547,41,2555163.5N_AN_AN_A
5C4434241,42,231515151.0N_AN_AN_A
6C3575648,56,37,224480.8N_AN_AN_A
7C3565557,53,33,216674.9N_AN_AN_A
8C3555454,52,32,207772.3N_AN_AN_A
9C3545355,51,31,198872.4N_AN_AN_A
10C3535256,50,30,189972.9N_AN_AN_A
11C3525155,49,29,17101072.8N_AN_AN_A
12C3515054,45,36,16111176.5N_AN_AN_A
13C3504953,42,37,15121290.6N_AN_AN_A
14C3494852,36,39,14141490.1N_AN_AN_A
15C4454451,28,241313173.0N_AN_AN_A
16N414046,43,91616N_AN_AN_AN_A
17N424144,43,501717N_AN_AN_AN_A
18O333256,61919N_AN_AN_AN_A
19O323155,52020N_AN_AN_AN_A
20O313054,42121N_AN_AN_AN_A
21O302953,32222N_AN_AN_AN_A
22O292852,22323N_AN_AN_AN_A
23O282745,12424N_AN_AN_AN_A
24O343358,72727N_AN_AN_AN_A
25O353459,82929N_AN_AN_AN_A
26O2524461818N_AN_AN_AN_A
27O2322432626N_AN_AN_AN_A
28O2423452524N_AN_AN_AN_A
29O2625582827N_AN_AN_AN_A
30O2726593029N_AN_AN_AN_A
31O373657,503232N_AN_AN_AN_A
32O363551,493333N_AN_AN_AN_A
33O383748,583131N_AN_AN_AN_A
34O393849,593434N_AN_AN_AN_A
35O403958,593535N_AN_AN_AN_A
36P585734,26,38,403636N_AN_AN_AN_A
37P595835,27,39,403737N_AN_AN_AN_A
38H121248N_AN_A4.035N_AN_AN_A
39H131248N_AN_A4.285N_AN_AN_A
40H222157N_AN_A3.91N_AN_AN_A
41H212056N_AN_A3.65N_AN_AN_A
42H201955N_AN_A3.49N_AN_AN_A
43H191854N_AN_A3.73N_AN_AN_A
44H181753N_AN_A4.28N_AN_AN_A
45H171652N_AN_A3.49N_AN_AN_A
46H161551N_AN_A4.55N_AN_AN_A
47H151450N_AN_A5.93N_AN_AN_A
48H141349N_AN_A5.41N_AN_AN_A
49H111147N_AN_A5.76N_AN_AN_A
50H101044N_AN_A7.79N_AN_AN_A
51H9941N_AN_A11.1N_AN_AN_A
52H6633N_AN_A4.81N_AN_AN_A
53H5532N_AN_A4.81N_AN_AN_A
54H4431N_AN_A4.81N_AN_AN_A
55H3330N_AN_A4.81N_AN_AN_A
56H2229N_AN_A4.81N_AN_AN_A
57H1128N_AN_A12.35N_AN_AN_A
58H7734N_AN_A2.0N_AN_AN_A
59H8835N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:580.034284934
C13N14 Mass data:595.084607501
C12N15 Mass data:582.028354721
C13N15 Mass data:597.078677288

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ana; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; cje; cjk; cme; cpe; cps; cpv; cte; cvi; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddpo; dfru; dme; dmgr; dncr; d; s; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gox; gsu; gvi; hal; hhe; hma; hsa; ilo; lic; lil; lxx; mac; map; mba; mbo; mca; mja; mlo; mma; mmo; mmu; mpa; mtc; mtu; n; u; nfa; noc; nph; nwi; oih; pab; pac; pae; par; pcu; pfl; pfo; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sco; sec; sma; sme; son; spa; spb; spg; spm; spr; sps; spt; spy; spz; sso; ssp; sth; stm; stt; sty; syc; syn; syw; tbd; tel; tfu; vch; v; i; vpa; vvu; vvy; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cfa; cff; chu; cne; cph; csa; cya; cyb; dde; dge; dps; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; gbe; gfo; gga; gme; hch; hha; hne; hwa; jan; ko; lsl; mag; maq; mav; mbu; mes; mgm; mhu; mkm; mmc; mmr; msm; mst; mtp; mva; mxa; nar; nca; net; neu; nha; osa; pat; pca; pcr; pen; pis; plt; pmi; ppd; ptr; rbe; rde; reh; ret; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; sal; sat; saz; sbo; sde; sdy; sfr; sgl; she; shm; shn; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcr; tcx; tdn; ter; tpe; vfi; xla; xtr; ypa; ypn; afer243159; aful2234; anae240017; asp62977; avar240292; babo262698; bant191218; bmel359391; bsui204722; caulo; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; ddes207559; dpsy177439; frant; gmet269799; goxy290633; hduc233412; hhep235279; hpy; hpyl85963; hsp64091; human; iloi283942; lint189518; ljoh257314; mbar269797; mgen2097; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nmen491; nmen65699; nmul323848; noce323261; npha348780; nwin323098; pacn267747; parc259536; pcar338963; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afm; afw; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cdf; ckl; cmi; cth; drm; dsy; ecv; eli; ent; fno; fps; gur; kra; lbj; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mmz; mpt; mse; msi; mvn; oan; pau; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; pvi; rci; rrs; rsh; rsq; sbl; sen; sfl; sfv; sfx; smd; spf; spu; stp; swi; syr; syx; tme; tpt; vco; xau; xom; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_00432||cq_01457||cq_15927|
Comments: