Standard Compound Records

Database Entry: cq_00126

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Agmatine;(4-Aminobutyl) guanidine
Synonyms:Agmatine;(4-Aminobutyl) guanidine;(4-Aminobutyl)guanidine;1,4-Butanediamine, N-(aminoiminomethyl)-;1-(4-Aminobutyl)guanidine;1-Amino-4-guanidobutane;306-60-5;AGMATINE;Argmatine;EINECS 206-187-7;Guanidine, (4-aminobutyl)- (8CI)(9CI);N-4-Aminobutylguanidine;NSC 56332;2-(4-aminobutyl)guanidine;HMDB01432;;(4-aminobutyl)-Guanidine;1-Amino-4-guanidinobutane;4-Guanidino-1-butanamine;N-(4-Aminobutyl)guanidine;N-(aminoiminomethyl)-1,4-Butanediamine;guanidine, (4-aminobutyl)-
Molecular Weight:130.19146
Formula:C5H14N4
CAS:306-60-5
Isomeric SMILES:C(CCN=C(N)N)CN
Canonical SMILES:C(CCN=C(N)N)CN
InChI:InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
Experimental Water Solubility:
Predicted Water Solubility:900.0 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 13.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.94 [Predicted by ALOGPS]; -0.9 [Predicted by PubChem via XLOGP]; -1.16 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00179
PubChem SID:152592
PubChem CID:199
ChemIDplus:000306605
CHEBI:17431
HMDB:|HMDB01432|
PDB Component ID:|AG2|
MetaCyc ID:|AGMATHINE|
UM-BBD ID:
BMRB ID:|agmatine|

NMR related

MMCD Experimental_NMR: expnmr_00008 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01432||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2201115,22,7,84450.050.189N_AN_A
2N15720,1999N_A200.245N_AN_A
3C2221320,23,11,122228.331.023N_AN_A
4C4191015,16,1755163.072.104N_AN_A
5C2231422,21,13,141130.331.050N_AN_A
6N16819,1,277N_A73.024N_AN_A
7N17819,3,487N_A37.831N_AN_A
8C2211223,18,9,103341.747.020N_AN_A
9N18921,5,666N_A152.263N_AN_A
10H7320N_AN_A1.334.011N_AN_A
11H8320N_AN_A1.333.714N_AN_A
12H11522N_AN_A1.332.733N_AN_A
13H12522N_AN_A1.332.601N_AN_A
14H13623N_AN_A1.552.110N_AN_A
15H14623N_AN_A1.552.616N_AN_A
16H9421N_AN_A2.653.613N_AN_A
17H10421N_AN_A2.653.696N_AN_A
18H1116N_AN_A6.633.294N_AN_A
19H2116N_AN_A6.632.625N_AN_A
20H3117N_AN_A6.630.796N_AN_A
21H4117N_AN_A6.630.266N_AN_A
22H5218N_AN_A2.03.374N_AN_A
23H6218N_AN_A2.03.782N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01432||

C12N14 Mass data:130.12184647
C13N14 Mass data:135.138620659
C12N15 Mass data:134.109986043
C13N15 Mass data:139.126760232

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cal; cbu; chy; cje; cjr; cne; cpe; cps; cvi; dar; dcin; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gsu; gvi; hal; hhe; hma; hpj; hpy; hsa; ilo; lpf; lpn; lpp; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mtc; mth; mtu; neq; neu; ngo; nma; nme; noc; nph; oih; pab; pae; pai; pfl; pfu; pha; pho; plu; pma; pmm; pmt; pmu; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; sai; sec; sfl; sfx; sil; sma; sme; son; spo; spt; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tel; tfu; tko; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aba; abo; aeh; aha; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cfa; cff; chu; cpf; cph; cpr; cte; cya; cyb; dde; eci; ecp; ecsv; esja; espu; fra; ftf; ftl; gbe; gfo; gga; gme; hac; hch; hpa; hwa; ko; lsl; mag; mbu; mes; mhu; mkm; mmc; msm; mst; mta; mxa; net; nmu; osa; pat; pca; pen; pfo; plt; pmi; pmn; pol; ptr; rde; reh; ret; rfr; rle; rno; rsp; sbo; sco; sdy; sfu; sgl; she; shm; spd; ssn; syd; sye; syf; syg; tbd; tdn; ter; ypa; ypn; afer243159; aful2234; amar234826; asp62977; avar240292; babo262698; bant191218; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; cblo203907; cblo291272; cbur227377; cjej192222; cjej195099; cpel335992; ddes207559; deth61435; erum254945; erum302405; frant; hhep235279; hpyl85963; hsp64091; human; iloi283942; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; paer178306; past100379; pfa; pmar74546; pmul747; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; sepi176279; spom246200; ssp1131-1; ssp1131; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xfas183190; ade; afm; ani; aor; bam; bbt; bch; bcn; bml; bmn; bov; bpd; bpl; bra; cbd; cbe; cbo; cdf; cha; cjd; cjj; ckl; csa; dge; dre; drm; dsy; ecv; fjo; fps; gur; hbu; hha; jan; kra; mae; maq; mbn; mem; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; pap; pau; pcr; pic; pin; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; ppf; pvi; rci; rrs; rsh; rxy; sat; saz; sbl; sbm; sde; sdn; sen; sfr; sfv; shn; shw; sit; slo; spu; sun; sus; swi; swo; syr; syx; vco; vei; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: