Standard Compound Records

Database Entry: cq_00788

2D-Structure

3D-Structure

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Basic Information

Name:N(pai)-Methyl-L-histidine;1-Methylhistidine
Synonyms:N(pai)-Methyl-L-histidine;1-Methylhistidine;C01152;(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;HMDB00001;N(pi)-Methyl-L-histidine
Molecular Weight:169.18114
Formula:C7H11N3O2
CAS:
Isomeric SMILES:CN1C=NC=C1C[C@@H](C(=O)O)N
Canonical SMILES:CN1C=NC=C1CC(C(=O)O)N
InChI:InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:6.89 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.89 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01152
PubChem SID:4381
PubChem CID:64969
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00318 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211716,6,7,81133.9N_AN_AN_A
2C3181420,14,533120.0N_AN_AN_A
3C3171314,16,444136.5N_AN_AN_A
4C2221820,23,9,102229.5N_AN_AN_A
5C4201618,22,1655133.0N_AN_AN_A
6C3231922,19,15,116656.7N_AN_AN_A
7C4191523,13,1277175.0N_AN_AN_A
8N151123,2,388N_AN_AN_AN_A
9N141018,1799N_AN_AN_AN_A
10N161221,17,201010N_AN_AN_AN_A
11O13919,11111N_AN_AN_AN_A
12O128191211N_AN_AN_AN_A
13H6521N_AN_A3.63N_AN_AN_A
14H7521N_AN_A3.63N_AN_AN_A
15H8521N_AN_A3.63N_AN_AN_A
16H9622N_AN_A2.855N_AN_AN_A
17H10622N_AN_A3.105N_AN_AN_A
18H11723N_AN_A3.88N_AN_AN_A
19H5418N_AN_A6.67N_AN_AN_A
20H4317N_AN_A7.19N_AN_AN_A
21H2215N_AN_A8.81N_AN_AN_A
22H3215N_AN_A8.81N_AN_AN_A
23H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:169.085126613
C13N14 Mass data:176.108610478
C12N15 Mass data:172.076231292
C13N15 Mass data:179.099715157

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; baa; bab; ban; bar; bat; bba; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cho; chy; cjk; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; zma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; nph; oih; pac; pae; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbr; tcr; tel; tfu; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aha; ape; aph; ava; azo; bbk; bcc; bci; bfr; bmf; bpm; bpn; bte; btl; bxe; cel; cfa; cff; chu; cno; cpf; cpr; cya; cyb; dde; dre; ech; eci; ecsv; emte; esja; espu; ezma; fal; fra; ftf; fth; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; ko; ldb; lma; lsa; lsl; lwe; mav; mcp; mes; msm; mst; mta; mxa; noc; nse; nwi; osa; pca; pen; pfo; plt; ptr; rbe; rde; ret; rha; rle; saa; sab; sao; sat; spd; sph; spi; spj; spk; sru; syd; sye; syf; syg; tbd; xcv; xla; xtr; ade; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; fps; ftl; ftw; har; hbu; hip; hiq; lbj; lbu; lip; llm; mbb; mbu; mfa; mms; mpt; msi; nis; nmc; ots; pap; pic; rci; rpe; sen; spf; spu; ssa; sun; syr; syx; tan; vco; vok; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_10642||cq_14318|
Comments: