Standard Compound Records

Database Entry: cq_00276

2D-Structure

3D-Structure

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Basic Information

Name:Carnosine;Nalpha-(beta-alanyl)-L-histidine
Synonyms:Carnosine;Nalpha-(beta-alanyl)-L-histidine;305-84-0;4-25-00-04381 (Beilstein Handbook Reference);7683-28-5;BRN 0087671;EINECS 206-169-9;Ignotine;Karnozin;Karnozzn;L-Carnosine;L-HISTIDINE, N-beta-ALANYL-;L-Histidine, beta-alanyl-;N-2-M;NSC 524045;beta-Alanyl-L-histidine;2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid;2-[(3-amino-1-oxo-propyl)amino]-3-(3H-imidazol-4-yl)propanoic acid;HMDB00033;;N-(3-Aminopropanoyl)histidine;N-(b-Alanyl)-L-histidine;N-b-alanyl-L-Histidine;N-beta-alanyl-L-Histidine;b-Alanyl-L-histidine;b-Alanylhistidine
Molecular Weight:226.23246
Formula:C9H14N4O3
CAS:305-84-0;7683-28-5
Isomeric SMILES:C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
Canonical SMILES:C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
InChI:InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Experimental Water Solubility:384 mg/mL [HMP experimental]
Predicted Water Solubility:82.1 mg/mL [MEYLAN,WM et al. (1996)]; 10.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.95 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]; -1.81 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00386
PubChem SID:152576
PubChem CID:9369
ChemIDplus:000305840
CHEBI:15727
HMDB:|HMDB00033|
PDB Component ID:
MetaCyc ID:|CARNOSINE|
UM-BBD ID:
BMRB ID:|L_carnosine|

NMR related

MMCD Experimental_NMR: expnmr_00134 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00033||

HMDB_EXPERIMENTAL_CNMR: HMDB00033||

HMDB_EXPERIMENTAL_HSQC: HMDB00033||

HMDB_PREDICTED_HNMR: HMDB00033 ||

HMDB_PREDICTED_CNMR: HMDB00033 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3231926,18,744119.5N_AN_AN_A
2C3221820,18,655135.5N_AN_AN_A
3C2282427,25,10,111137.8N_AN_AN_A
4C2272328,19,8,92239.3N_AN_AN_A
5C2292526,30,12,133329.3N_AN_AN_A
6C4262223,29,2066133.5N_AN_AN_A
7C3302629,24,21,147755.2N_AN_AN_A
8C4252128,21,1688173.5N_AN_AN_A
9C4242030,17,1599175.0N_AN_AN_A
10N191527,2,31010N_AN_AN_AN_A
11N201622,26,41212N_AN_AN_AN_A
12N181423,221111N_AN_AN_AN_A
13N211730,25,51313N_AN_AN_AN_A
14O171324,11515N_AN_AN_AN_A
15O1612251414N_AN_AN_AN_A
16O1511241615N_AN_AN_AN_A
17H7623N_AN_A7.66N_AN_AN_A
18H6522N_AN_A8.73N_AN_AN_A
19H10828N_AN_A2.44N_AN_AN_A
20H11828N_AN_A2.44N_AN_AN_A
21H8727N_AN_A2.93N_AN_AN_A
22H9727N_AN_A2.93N_AN_AN_A
23H12929N_AN_A2.915N_AN_AN_A
24H13929N_AN_A3.165N_AN_AN_A
25H141030N_AN_A4.85N_AN_AN_A
26H2219N_AN_A2.0N_AN_AN_A
27H3219N_AN_A2.0N_AN_AN_A
28H4320N_AN_A13.4N_AN_AN_A
29H5421N_AN_A8.32N_AN_AN_A
30H1117N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00033||

C12N14 Mass data:226.106590337
C13N14 Mass data:235.136783877
C12N15 Mass data:230.094729909
C13N15 Mass data:239.124923449

Miscellanea

Order_Status:DONE
Organism:aci; baa; ban; bar; bat; bbu; bca; bce; bcz; bfs; bga; bth; btk; cjr; cpe; cps; ctc; cte; cvi; daga; dar; dfru; eca; ecc; ece; ecj; eco; ecs; ehi; fnu; gka; hdu; hin; hit; hsa; lac; mac; map; mba; mma; msu; pgi; plu; pmu; ppr; rso; sec; sfl; sfx; son; spa; spb; spt; spz; stm; stt; sty; tde; vch; vfi; vpa; vvu; vvy; ye; ypk; ypm; yps; aba; ade; aha; ayw; azo; baf; bfr; btl; cpf; cph; cpr; csa; eci; ecp; emte; gfo; hch; hso; ko; ldb; lsa; lsl; pin; plt; saz; sbo; sdn; sdy; sfr; sgl; she; shm; shn; shw; sph; spi; spj; spk; ssn; ypa; ype; ypn; afw; apl; asu; bcy; cba; cbe; cbf; cbh; cbo; cdf; cfa; cjd; cjj; cno; cth; dtni; ecv; ent; fjo; fps; gga; mmu; mmw; nis; prw; ptr; rno; sah; saj; sbl; sbm; sfv; slo; spc; spf; sun; vco; xla; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: