Standard Compound Records

Database Entry: cq_00098

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Putrescine;1,4-Butanediamine;1,4-Diaminobutane;Tetramethylenediamine
Synonyms:Putrescine;1,4-Butanediamine;1,4-Diaminobutane;Tetramethylenediamine;1,4-BUTANEDIAMINE;1,4-Butylenediamine;1,4-Tetramethylenediamine;110-60-1;4-04-00-01283 (Beilstein Handbook Reference);AI3-25444;BRN 0605282;Butylenediamine;CCRIS 6751;EINECS 203-782-3;NSC 60545;Putrescin;Tetramethyldiamine;butane-1,4-diamine;HMDB01414;;Putrescine dihydrochloride;Putrescine hydrochloride;Tetramethylenediamine dihydrochloride;Putrescine (1,4 diaminobutane)
Molecular Weight:88.15148
Formula:C4H12N2
CAS:110-60-1
Isomeric SMILES:C(CCN)CN
Canonical SMILES:C(CCN)CN
InChI:InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 215 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.70 [SANGSTER (1994)]
Predicted LogP(octanol-water):-0.97 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00134
PubChem SID:151181
PubChem CID:1045
ChemIDplus:000110601
CHEBI:17148
HMDB:|HMDB01414|
PDB Component ID:|PUT|
MetaCyc ID:|PUTRESCINE|
UM-BBD ID:
BMRB ID:|putrescine|

NMR related

MMCD Experimental_NMR: expnmr_00108 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01414||

HMDB_EXPERIMENTAL_CNMR: HMDB01414||

HMDB_EXPERIMENTAL_HSQC: HMDB01414||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C217618,15,9,101129.830.944N_A31.3
2C218617,16,11,122129.830.944N_A31.3
3C215517,13,5,63341.746.900N_A42.1
4C216518,14,7,84341.746.900N_A42.1
5N13415,1,255N_A37.677N_AN_A
6N14416,3,465N_A37.677N_AN_A
7H9317N_AN_A1.552.631N_AN_A
8H10317N_AN_A1.552.036N_AN_A
9H11318N_AN_A1.552.631N_AN_A
10H12318N_AN_A1.552.036N_AN_A
11H5215N_AN_A2.653.706N_AN_A
12H6215N_AN_A2.653.530N_AN_A
13H7216N_AN_A2.653.706N_AN_A
14H8216N_AN_A2.653.530N_AN_A
15H1113N_AN_A2.00.826N_AN_A
16H2113N_AN_A2.00.288N_AN_A
17H3114N_AN_A2.00.826N_AN_A
18H4114N_AN_A2.00.288N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01414||

C12N14 Mass data:88.1000483956
C13N14 Mass data:92.1134677468
C12N15 Mass data:90.094118182
C13N15 Mass data:94.1075375332

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; m; o; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; s; i; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spg; spm; spn; spo; spr; sps; spt; spy; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tcr; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; w; u; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aeh; aha; art; ayw; azo; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; chu; cpf; cpr; cta; cya; cyb; dde; deh; dsy; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mcp; mes; mkm; mlo; mmc; mmr; msm; mst; mta; mva; net; nha; nmu; osa; pat; pca; pcr; pen; pin; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sai; sak; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shw; sit; spb; spd; spz; sru; ssc; ssn; sus; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; wsu; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjej192222; cjej195099; cpel335992; ddes207559; deth61435; erum254945; erum302405; frant; goxy290633; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nwin323098; paer178306; parc259536; past100379; pmar74546; pmul747; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; aav; aba; ace; acr; ade; afm; ajs; ang; ani; aor; aph; apl; asa; bad; bay; bbk; bbt; bci; bml; bmn; bmv; bov; bpd; bpl; bra; cbd; cbf; ccv; cdf; cfe; cff; cjj; ckl; cmi; cno; cph; csa; cth; dge; dno; dpkn; dvl; ech; ecv; eli; ent; fps; ftn; ftw; har; hbu; hha; hne; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; mav; mbb; mbn; mbu; mem; mfa; mgi; mgm; mhu; mjl; mmq; mms; mmw; mpt; msi; mtp; mul; mxa; nar; nis; nmc; nse; oan; ooe; pap; pau; pde; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppd; ppe; ppf; prw; rci; rma; rsh; rsq; rxy; sae; sal; sao; sbl; sbm; sen; shn; slo; smd; spc; sph; spi; spj; spk; spu; ssa; ste; stp; swo; syr; syx; tet; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: