Standard Compound Records

Database Entry: cq_00589

2D-Structure

3D-Structure

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Basic Information

Name:L-Histidinol
Synonyms:L-Histidinol;(S)-beta-Amino-1H-imidazole-4-propanol;1H-Imidazole-4-propanol, beta-amino-, (S)-;4836-52-6;(2R)-2-amino-3-(3H-imidazol-4-yl)propan-1-ol;HSO;Imidazole C-4(5) deriv. 4;(2S)-2-amino-3-(3H-imidazol-4-yl)propan-1-ol;histidinol;histidol
Molecular Weight:141.17104
Formula:C6H11N3O
CAS:4836-52-6;501-28-0
Isomeric SMILES:C1=C(NC=N1)C[C@@H](CO)N
Canonical SMILES:C1=C(NC=N1)CC(CO)N
InChI:InChI=1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:131 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.26 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00860
PubChem SID:742740
PubChem CID:165271
ChemIDplus:004836526
CHEBI:16255
HMDB:|HMDB03431|
PDB Component ID:
MetaCyc ID:|HISTIDINOL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00314 ||

HMDB_EXPERIMENTAL_HSQC: HMDB03431||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171418,13,622119.5N_AN_AN_A
2C3161315,13,544135.5N_AN_AN_A
3C2201718,21,9,101133.0N_AN_AN_A
4C2191621,12,7,83368.4N_AN_AN_A
5C4181517,20,1566133.5N_AN_AN_A
6C3211820,19,14,115553.6N_AN_AN_A
7N141121,2,377N_AN_AN_AN_A
8N151216,18,499N_AN_AN_AN_A
9N131017,1688N_AN_AN_AN_A
10O12919,11010N_AN_AN_AN_A
11H9720N_AN_A2.645N_AN_AN_A
12H10720N_AN_A2.895N_AN_AN_A
13H7619N_AN_A3.625N_AN_AN_A
14H8619N_AN_A3.875N_AN_AN_A
15H11821N_AN_A3.09N_AN_AN_A
16H6517N_AN_A6.8N_AN_AN_A
17H5416N_AN_A8.73N_AN_AN_A
18H2214N_AN_A2.0N_AN_AN_A
19H3214N_AN_A2.0N_AN_AN_A
20H4315N_AN_A13.4N_AN_AN_A
21H1112N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03431||

C12N14 Mass data:141.090211991
C13N14 Mass data:147.110341018
C12N15 Mass data:144.08131667
C13N15 Mass data:150.101445697

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; atc; atu; ava; baa; bab; ban; bar; bas; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cps; ctc; cte; cvi; dar; dcgr; dcnb; ddha; deh; det; dkla; dkw; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; egma; egra; ehan; elco; eles; elsa; emtr; eosa; epba; eppa; esbi; esof; estu; etae; evvi; ezma; fnu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; ma; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfl; pfu; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sil; sm; sme; smu; son; spo; spt; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tbd; tel; tfu; tko; tma; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dkwa; dvl; eci; ecp; fal; fra; gbe; gfo; gme; hch; hha; hne; hwa; jan; ko; lwe; mag; map; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; pat; pca; pcr; pde; pen; pfo; pin; pis; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; sma; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; hsa; aaeo63363; afer243159; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hsp64091; iloi283942; linn1642; lint189518; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; phal326442; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spom246200; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; ccv; cdf; cha; cjd; cjj; ckl; csc; cth; deb; drm; dsy; ecv; eli; ent; fjo; fps; gur; har; hip; hiq; kra; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; ssa; stp; sun; swi; syr; syx; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: