Standard Compound Records

Database Entry: cq_00704

2D-Structure

3D-Structure

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Basic Information

Name:4-Guanidinobutanoate
Synonyms:4-Guanidinobutanoate;4-Guanidinobutyric acid;463-00-3;Butanoic acid, 4-((aminoiminomethyl)amino)- (9CI);EINECS 207-331-1;NSC 521717;gamma-Guanidinobutyrate;4-guanidinobutanoic acid;4-(diaminomethylideneamino)butanoic acid;4-(carbamimidamido)butanoate;4-(carbamimidamido)butanoic acid;4-Guanidinobutyrate;gamma-Guanidinobutyric acid
Molecular Weight:145.15974
Formula:C5H11N3O2
CAS:463-00-3
Isomeric SMILES:C(CC(=O)O)CN=C(N)N
Canonical SMILES:C(CC(=O)O)CN=C(N)N
InChI:InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
Experimental Water Solubility:
Predicted Water Solubility:5.09 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.21 [Predicted by ALOGPS]; -0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01035
PubChem SID:210161
PubChem CID:500
ChemIDplus:000463003
CHEBI:15728
HMDB:|HMDB03464|
PDB Component ID:
MetaCyc ID:|CPD-592|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00352 ||

HMDB_EXPERIMENTAL_HSQC: HMDB03464||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4171020,12,1344177.5N_AN_AN_A
2C2201317,21,8,92233.7N_AN_AN_A
3O1261799N_AN_AN_AN_A
4O13717,1109N_AN_AN_AN_A
5C2211420,19,10,111127.2N_AN_AN_A
6C2191221,14,6,73349.7N_AN_AN_A
7N14819,1888N_AN_AN_AN_A
8C4181114,15,1655163.0N_AN_AN_A
9N15918,2,366N_AN_AN_AN_A
10N16918,4,576N_AN_AN_AN_A
11H8420N_AN_A2.23N_AN_AN_A
12H9420N_AN_A2.23N_AN_AN_A
13H10521N_AN_A1.6N_AN_AN_A
14H11521N_AN_A1.6N_AN_AN_A
15H6319N_AN_A1.33N_AN_AN_A
16H7319N_AN_A1.33N_AN_AN_A
17H1113N_AN_A12.35N_AN_AN_A
18H2215N_AN_A6.63N_AN_AN_A
19H3215N_AN_A6.63N_AN_AN_A
20H4216N_AN_A6.63N_AN_AN_A
21H5216N_AN_A6.63N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03464||

C12N14 Mass data:145.085126613
C13N14 Mass data:150.101900802
C12N15 Mass data:148.076231292
C13N15 Mass data:153.093005482

Miscellanea

Order_Status:DONE
Organism:aci; ana; ape; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bja; bme; bpa; bpe; btk; bur; cal; cjk; daga; dar; dcin; ddha; dfru; dkwa; dmgr; dncr; dra; dsba; dsmi; dspd; dtni; dvu; dyli; ecsi; egma; ehvu; esbi; ezma; hpj; hpy; hsa; lic; lil; lla; lpf; lpn; lpp; map; mbo; mle; mlo; mmu; mpa; mtc; mtu; nfa; noc; np; nwi; pac; pae; pfo; plu; ppr; psb; psp; pst; pub; rno; rpa; rsp; sce; sco; sma; sme; sso; syn; tfu; ype; aau; aav; aba; abo; ace; ade; ajs; art; azo; bam; bch; bcn; bma; bpm; bps; bta; bte; bxe; csa; dame; dge; dkla; dre; dvl; ecc; eci; ecp; emte; esja; espu; fal; fra; gbe; gka; hac; hha; hpa; jan; ko; lwe; maq; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mva; nph; pcr; pde; pen; pna; pol; ptr; rde; reh; ret; reu; rha; rme; rpb; rpc; rpd; rru; rxy; sru; sus; ter; xla; xtr; aful2234; asp62977; avar240292; bbac264462; bbro518; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; cace1488; dvul882; gvio251221; hhep235279; lint189518; lpne272624; lxyl281090; mlep1769; neur228410; nmen491; noce323261; npha348780; nsp103690; nwin323098; oihe182710; paer287; pfur186497; pgin242619; plum243265; pmar74546; rcon781; reut264198; rpal258594; rsph272943; selo1140; sent209261; sent295319; sepi176280; smel382; spyo295319; ssp1131-1; ssp1131; telo197221; tthe300852; ypes187410; zmob264203; acr; afm; afw; amt; ani; bbt; bra; bvi; cbe; cfa; csc; cth; dbmo; dcbr; deb; dme; drm; gga; gur; har; hne; mbb; mbn; mem; mgi; mjl; mmw; mpt; oan; pau; pic; pla; pnu; ppf; prw; pvi; rrs; rsh; rsq; sen; smd; spo; spu; swi; tet; vei; xau
Location:Fridge C UW Box 1 J4
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: