Standard Compound Records

Database Entry: cq_00506

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Spermine;N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Synonyms:Spermine;N,N'-Bis(3-aminopropyl)-1,4-butanediamine;1,4-Bis(aminopropyl) butanediamine;1,4-Bis(aminopropyl)butanediamine;1,4-Butanediamine, N,N'-bis(3-aminopropyl)-;1,4-Diaminobutane, N,N'-bis(3-aminopropyl)-;115-04-8;4,9-Diaza-1,12-dodecanediamine;4,9-Diazadodecamethylenediamine;4-04-00-01301 (Beilstein Handbook Reference);71-44-3;AI3-26633;BRN 1750791;Diaminopropyltetramethylenediamine;EINECS 200-754-2;Gerontine;Musculamine;NSC 268508;Neuridine;SPERMINE;Spermin;Spermine, puriss;N,N'-bis(3-aminopropyl)butane-1,4-diamine;HMDB01256;;1,5,10,14-Tetraazatetradecane;4,9-Diazadodecane-1,12-diamine;N,N'-Bis(3-aminopropyl)-1,4-tetramethylenediamine;N1,N4-bis(3-aminopropyl)-1,4-butanediamine;SPM;Spermine dihydrate;Spermine puriss;diaminopropyl-tetramethylenediamine;N,N'-Bis(3-aminopropyl)-1,4-butane-diamine
Molecular Weight:202.34024
Formula:C10H26N4
CAS:115-04-8;71-44-3
Isomeric SMILES:C(CCNCCCN)CNCCCN
Canonical SMILES:C(CCNCCCN)CNCCCN
InChI:InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 2.12 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.66 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]; -0.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00750
PubChem SID:149211
PubChem CID:1103
ChemIDplus:000071443
CHEBI:15746
HMDB:|HMDB01256|
PDB Component ID:|SPK||SPM|
MetaCyc ID:|SPERMINE|
UM-BBD ID:
BMRB ID:|spermine|

NMR related

MMCD Experimental_NMR: expnmr_00118 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01256||

HMDB_EXPERIMENTAL_HSQC: HMDB01256||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2391440,35,23,241127.929.707N_AN_A
2C2401439,36,25,262127.929.726N_AN_A
3C2351239,29,15,167749.654.085N_AN_A
4C2361240,30,17,188749.654.083N_AN_A
5N29935,33,51313N_A55.666N_AN_A
6N30936,34,61413N_A55.555N_AN_A
7C2331129,37,11,129947.051.229N_AN_A
8C2341130,38,13,1410947.051.208N_AN_A
9C2371333,31,19,203331.934.899N_AN_A
10C2381334,32,21,224331.934.888N_AN_A
11C2311037,27,7,85539.444.333N_AN_A
12C2321038,28,9,106539.444.292N_AN_A
13N27831,1,21111N_A36.649N_AN_A
14N28832,3,41211N_A36.632N_AN_A
15H23739N_AN_A1.412.064N_AN_A
16H24739N_AN_A1.412.745N_AN_A
17H25740N_AN_A1.412.743N_AN_A
18H26740N_AN_A1.412.075N_AN_A
19H15535N_AN_A2.553.390N_AN_A
20H16535N_AN_A2.553.213N_AN_A
21H17536N_AN_A2.553.219N_AN_A
22H18536N_AN_A2.553.379N_AN_A
23H11433N_AN_A2.553.290N_AN_A
24H12433N_AN_A2.553.211N_AN_A
25H13434N_AN_A2.553.299N_AN_A
26H14434N_AN_A2.553.206N_AN_A
27H19637N_AN_A1.672.037N_AN_A
28H20637N_AN_A1.673.283N_AN_A
29H21638N_AN_A1.672.042N_AN_A
30H22638N_AN_A1.673.288N_AN_A
31H7331N_AN_A2.653.597N_AN_A
32H8331N_AN_A2.653.628N_AN_A
33H9332N_AN_A2.653.592N_AN_A
34H10332N_AN_A2.653.626N_AN_A
35H5229N_AN_A2.0-0.332N_AN_A
36H6230N_AN_A2.0-0.348N_AN_A
37H1127N_AN_A2.00.831N_AN_A
38H2127N_AN_A2.00.214N_AN_A
39H3128N_AN_A2.00.809N_AN_A
40H4128N_AN_A2.00.233N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01256||

C12N14 Mass data:202.215746855
C13N14 Mass data:212.249295233
C12N15 Mass data:206.203886428
C13N15 Mass data:216.237434806

Miscellanea

Order_Status:DONE
Organism:aae; afu; ago; ape; ath; baa; ban; bar; bas; bat; bba; bca; bce; bcl; bcz; bha; bld; bli; bma; bps; bsu; btk; buc; bur; cac; cal; cef; cel; cgb; cgl; chy; cme; cne; cpe; cps; ctc; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dre; dsba; dsmi; dspd; dtni; dyli; ath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; estu; ezma; ftu; gka; gox; hhe; hma; hpj; hpy; hsa; lic; lil; map; mbo; mca; mmu; mpa; mtc; mtu; neu; nfa; noc; oih; pab; pae; pai; pfa; pfu; pha; pho; plu; pma; pmm; pmt; psb; p; p; pst; pto; pub; rba; reu; rno; rso; sai; sce; sco; sec; sfl; sfx; sma; son; spn; spo; spr; spt; sso; sth; stm; sto; stt; sty; syc; syw; tac; tcr; tfu; tko; tma; tth; ttj; tvo; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; abo; aeh; azo; bpm; bte; btl; bxe; cpf; cpr; cvi; cya; cyb; dcnb; dsy; eath; eci; ecp; ecsv; emte; espu; ftf; fth; ftl; gbe; hac; hch; hpa; hwa; ko; lma; mta; net; nma; nme; nmu; osa; pfo; pmi; pmn; pol; psp; reh; rfr; rha; rme; rru; sat; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shw; ssn; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; vvu; vvy; xla; ypa; ypn; asp62977; bhen283166; bqui283165; bsp107806; cpel335992; daro159087; gmet269799; hpyl85963; human; lint189518; ljoh257314; mkan190192; mtbcdc; mtbrv; nmul323848; reut264198; saur93062; sepi176279; xfas183190; aba; afm; ajs; ani; aor; bam; bay; bbt; bch; bcn; bpd; bpl; bra; bta; cdf; cfa; ckl; csa; cth; dpkn; ecv; ftw; gga; har; jan; lbj; lbl; mbb; mfa; mmc; mpt; mxa; nis; pap; pau; pmb; pmc; pme; pmf; pmg; ptr; sbl; sbm; sde; sen; sfv; shn; sit; slo; spc; spu; swo; syr; syx; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: