Standard Compound Records

Database Entry: cq_00353

2D-Structure

3D-Structure

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Basic Information

Name:Allantoate;Allantoic acid
Synonyms:Allantoate;Allantoic acid;99-16-1;Acetic acid, bis((aminocarbonyl)amino)-;Bis((aminocarbonyl)amino)acetic acid;Diureidoacetic acid;EINECS 202-735-4;2,2-diureidoacetic acid;2,2-bis(aminocarbonylamino)ethanoic acid;2,2-bis(carbamoylamino)acetic acid;HMDB01209;;Diureidoacetate
Molecular Weight:176.13072
Formula:C4H8N4O4
CAS:99-16-1
Isomeric SMILES:C(C(=O)O)(NC(=O)N)NC(=O)N
Canonical SMILES:C(C(=O)O)(NC(=O)N)NC(=O)N
InChI:InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
Experimental Water Solubility:
Predicted Water Solubility:6.77 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.11 [Predicted by ALOGPS]; -5.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00499
PubChem SID:208923
PubChem CID:203
ChemIDplus:000099161
CHEBI:30837
HMDB:|HMDB01209|
PDB Component ID:
MetaCyc ID:|ALLANTOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00370 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01209||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201215,16,19,81171.1N_AN_AN_A
2N15920,17,677N_AN_AN_AN_A
3N16920,18,787N_AN_AN_AN_A
4C4191120,12,1122177.0N_AN_AN_A
5C4171015,13,933162.5N_AN_AN_A
6C4181016,14,1043162.5N_AN_AN_A
7O12719,199N_AN_AN_AN_A
8O11619109N_AN_AN_AN_A
9N13817,2,355N_AN_AN_AN_A
10O95171111N_AN_AN_AN_A
11N14818,4,565N_AN_AN_AN_A
12O105181211N_AN_AN_AN_A
13H8420N_AN_A6.57N_AN_AN_A
14H6315N_AN_A6.0N_AN_AN_A
15H7316N_AN_A6.0N_AN_AN_A
16H1112N_AN_A12.35N_AN_AN_A
17H2213N_AN_A6.2N_AN_AN_A
18H3213N_AN_A6.2N_AN_AN_A
19H4214N_AN_A6.2N_AN_AN_A
20H5214N_AN_A6.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01209||

C12N14 Mass data:176.054554766
C13N14 Mass data:180.067974117
C12N15 Mass data:180.042694339
C13N15 Mass data:184.05611369

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; ava; bbr; bcl; bha; bld; bli; bma; bpa; bps; bsu; bur; cal; chy; cne; cps; daga; dbmo; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtni; dyli; eath; ebna; ecc; ece; ecj; eco; efa; egma; egra; ehvu; eles; emtr; eosa; epba; eppa; esbi; esof; estu; ezma; hma; h; a; map; mmu; nfa; nwi; pae; pfl; ppr; psb; psp; pst; rso; sce; sco; sec; sma; sme; spo; spt; stm; stt; sty; tfu; hsa; aau; art; azo; bam; bch; bcn; bpm; bte; bxe; dcin; dge; dre; dsy; eci; ecp; emte; espu; fal; fra; ftl; hch; jan; ko; mag; mkm; mmc; mmr; msm; mva; nha; pde; pfo; pol; ptr; reh; ret; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; sfu; sus; tcx; ter; xla; asp62977; asp76114; avar240292; bbac264462; bbro518; bflo203907; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cper1502; cvio243365; ecol83334-1; fnuc190304; gkau235909; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; human; iloi283942; laci272621; linn1642; llac1360; lmon169963; lpne272624; lxyl281090; mcap243233; mkan190192; mlot381; mpen28227; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; nmul323848; nwin323098; pacn267747; paer287; parc259536; pcar338963; pfa; pfur186497; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; ptor263820; reut264198; saur158878; saur158879; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spom246200; spyo160490; ssp1131-1; ssp84588; sthe264199; sthe292459; sthe299768; tcru317025; tden292415; telo197221; tten119072; tvol50339; uure2130; vfis312309; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; afm; ani; aor; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; cfa; ecv; har; kra; mgi; mjl; nis; pap; pau; pic; pla; sen; smr; spu; xau
Location:Fridge C UW Box 1 D1
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_11049|
Comments: