Standard Compound Records

Database Entry: cq_00230

2D-Structure

3D-Structure

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Basic Information

Name:Spermidine;N-(3-Aminopropyl)-1,4-butane-diamine
Synonyms:Spermidine;N-(3-Aminopropyl)-1,4-butane-diamine;1,4-Butanediamine, N-(3-aminopropyl)-;1,4-Diaminobutane, N-(3-aminopropyl)-;1,5,10-Triazadecane;124-20-9;4-04-00-01300 (Beilstein Handbook Reference);4-Azaoctamethylenediamine;AI3-26636;BRN 1698591;EINECS 204-689-0;SPERMIDINE;N-(3-aminopropyl)butane-1,4-diamine;HMDB01257;;1,8-Diamino-4-azaoctane;4-Azaoctane-1,8-diamine;Aminopropylbutandiamine;N-(3-Aminopropyl)-1,4-butanediamine;N-(3-Aminopropyl)-1,4-diamino-butane;N-(3-Aminopropyl)-1,4-diaminobutane;N-(3-Aminopropyl)-4-aminobutylamine;N-(4-Aminobutyl)-1,3-diaminopropane;N-(gamma-aminopropyl)tetramethylenediamine;SPD;Spermidin
Molecular Weight:145.24586
Formula:C7H19N3
CAS:124-20-9
Isomeric SMILES:C(CCNCCCN)CN
Canonical SMILES:C(CCNCCCN)CN
InChI:InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 32.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.62 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]; -0.66 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00315
PubChem SID:173341
PubChem CID:1102
ChemIDplus:000124209
CHEBI:16610
HMDB:|HMDB01257|
PDB Component ID:|SPD|
MetaCyc ID:|SPERMIDINE|
UM-BBD ID:
BMRB ID:|spermidine|

NMR related

MMCD Experimental_NMR: expnmr_00117 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01257||

HMDB_EXPERIMENTAL_HSQC: HMDB01257||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2261722,29,12,136649.654.020N_AN_A
2N221326,25,51010N_A55.514N_AN_A
3C2292026,28,18,192227.629.785N_AN_A
4C2251622,27,10,117747.051.302N_AN_A
5C2281929,24,16,171130.131.102N_AN_A
6C2271825,23,14,153331.934.878N_AN_A
7C2241528,21,8,94441.746.997N_AN_A
8C2231427,20,6,75539.444.351N_AN_A
9N211224,3,488N_A37.719N_AN_A
10N201123,1,299N_A36.661N_AN_A
11H12726N_AN_A2.553.269N_AN_A
12H13726N_AN_A2.553.323N_AN_A
13H181029N_AN_A1.412.016N_AN_A
14H191029N_AN_A1.412.729N_AN_A
15H10625N_AN_A2.553.238N_AN_A
16H11625N_AN_A2.553.282N_AN_A
17H16928N_AN_A1.552.071N_AN_A
18H17928N_AN_A1.552.679N_AN_A
19H14827N_AN_A1.673.280N_AN_A
20H15827N_AN_A1.672.029N_AN_A
21H8524N_AN_A2.653.560N_AN_A
22H9524N_AN_A2.653.700N_AN_A
23H6423N_AN_A2.653.648N_AN_A
24H7423N_AN_A2.653.594N_AN_A
25H5322N_AN_A2.0-0.338N_AN_A
26H3221N_AN_A2.00.868N_AN_A
27H4221N_AN_A2.00.308N_AN_A
28H1120N_AN_A2.00.807N_AN_A
29H2120N_AN_A2.00.229N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01257||

C12N14 Mass data:145.157897626
C13N14 Mass data:152.18138149
C12N15 Mass data:148.149002305
C13N15 Mass data:155.17248617

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; 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; elc; 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; mlo; m; a; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; 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; rty; sac; sag; sai; sam; san; sar; sas; s; u; 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; wsu; xac; xcb; xcc; xcv; x; a; xft; xoo; ype; ypk; ypm; yps; zmo; abo; aeh; ava; ayw; azo; baf; bam; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; chu; cpf; cpr; cta; cya; cyb; dde; deh; dsy; eci; ecp; ecsv; elco; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gme; hac; hch; hpa; hso; hwa; jan; ko; lma; lsa; lsl; mag; mcp; mes; mma; mst; mta; net; nmu; nph; nwi; osa; pat; pca; pfo; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rme; rpb; rpc; rru; rsp; saa; sab; sak; sat; sau; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; spb; spd; spz; sru; ssn; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; xfa; xla; ypa; ypn; afer243159; aful2234; anae240017; asp62977; avar240292; baph198804; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cglu196627-1; cjej192222; cjej195099; cpel335992; daro159087; erum302405; frant; gmet269799; goxy290633; hhep235279; hinf281310; hpyl85963; hsp64091; human; lint189518; ljoh257314; mbar269797; mhyo295358; mjan243232; mkan190192; mpen28227; mtbcdc; mtbrv; nmen491; nmul323848; noce323261; npha348780; paer178306; past100379; pmar74546; reut264198; rsph272943; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tkod69014; uure2130; vcho243277; vcho; vfis312309; vpar223926; wsp80849; xaxo190486; xcam314565; xfas183190; aau; aav; aba; ace; ade; afm; aha; ajs; ani; aor; aph; apl; art; asa; bad; bay; bbk; bbt; bch; bci; bml; bmn; bmv; bpd; bpl; bra; cdf; cfa; cfe; cff; cjj; ckl; cmi; cno; cph; csa; cth; dge; dpkn; dvl; ech; ecv; eli; ftn; ftw; gfo; gga; har; hbu; hha; hne; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lwe; maq; mav; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mpt; msm; mtp; mul; mva; mxa; nar; nha; nis; nmc; nse; ooe; pap; pau; pcr; pde; pen; pin; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; rle; rma; rpd; rpe; rsh; rxy; sae; sal; sao; sbl; sbm; sen; sfv; shn; sit; slo; spc; sph; spi; spj; spk; spu; ssa; ste; stp; sus; swo; syr; syx; vco; vei; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: