Standard Compound Records

Database Entry: cq_10513

2D-Structure

3D-Structure

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Basic Information

Name:1-ARGININE GLUTAMATE
Synonyms:1-ARGININE GLUTAMATE;3054-36-2;4320-30-3;91250-27-0;94601-78-2;Argimate;Arginine glutamate;Arginine glutamate [USAN:BAN:JAN];Arginine, glutamate, L-;Arginylglutamate;EINECS 224-350-0;Ginamate;Glutamic acid, L-, compd. with L-arginine (1:1) (8CI);Glutargin;Glutepar;L-Arginine L-glutamate;L-Arginine L-glutamate (1:1);L-Glutamic acid, compd. with L-arginine (1:1);L-Glutamic acid, cpd with L-arginine (1:1);Modumate;NCI-C02120;NSC 122009;2-aminoglutaric acid, 2-amino-5-guanidino-pentanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid, 2-aminopentanedioic acid;2-amino-5-guanidino-pentanoic acid, 2-aminopentanedioic acid
Molecular Weight:321.33022
Formula:C11H23N5O6
CAS:3054-36-2;4320-30-3;91250-27-0;94601-78-2
Isomeric SMILES:C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N
Canonical SMILES:C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N
InChI:InChI=1/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m11/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.93 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:163138
PubChem CID:20317
ChemIDplus:004320303
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2413043,39,16,171125.5N_AN_AN_A
2C2433241,45,20,212231.2N_AN_AN_A
3C2392841,30,12,133350.0N_AN_AN_A
4C3453443,37,34,234455.5N_AN_AN_A
5N302039,38109N_AN_AN_AN_A
6C4372645,26,2955175.0N_AN_AN_A
7N342345,10,1177N_AN_AN_AN_A
8C4382730,31,3266163.0N_AN_AN_A
9O2616371111N_AN_AN_AN_A
10O291937,3N_AN_AN_AN_AN_AN_A
11N312138,4,58;(7N_AN_AN_AN_A
12N322138,6,79;(7N_AN_AN_AN_A
13C2423144,40,18,19N_AN_A28.7N_AN_AN_A
14C3443342,36,33,22141455.2N_AN_AN_A
15C2402942,35,14,15131330.4N_AN_AN_A
16C4362544,25,281616175.0N_AN_AN_A
17N332244,8,91717N_AN_AN_AN_A
18C4352440,24,271515177.5N_AN_AN_A
19O2515362020N_AN_AN_AN_A
20O281836,22121N_AN_AN_AN_A
21O2414351818N_AN_AN_AN_A
22O271735,11919N_AN_AN_AN_A
23H16941N_AN_A1.33N_AN_AN_A
24H17941N_AN_A1.33N_AN_AN_A
25H201143N_AN_A1.78N_AN_AN_A
26H211143N_AN_A1.78N_AN_AN_A
27H12739N_AN_A1.33N_AN_AN_A
28H13739N_AN_A1.33N_AN_AN_A
29H231345N_AN_A3.49N_AN_AN_A
30H10634N_AN_A8.81N_AN_AN_A
31H11634N_AN_A8.81N_AN_AN_A
32H3329N_AN_A12.35N_AN_AN_A
33H4431N_AN_A6.63N_AN_AN_A
34H5431N_AN_A6.63N_AN_AN_A
35H6432N_AN_A6.63N_AN_AN_A
36H7432N_AN_A6.63N_AN_AN_A
37H181042N_AN_A2.05N_AN_AN_A
38H191042N_AN_A2.05N_AN_AN_A
39H221244N_AN_A3.49N_AN_AN_A
40H14840N_AN_A2.23N_AN_AN_A
41H15840N_AN_A2.23N_AN_AN_A
42H8533N_AN_A8.81N_AN_AN_A
43H9533N_AN_A8.81N_AN_AN_A
44H2228N_AN_A12.35N_AN_AN_A
45H1127N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:321.164833497
C13N14 Mass data:332.201736713
C12N15 Mass data:326.150007963
C13N15 Mass data:337.186911179

Miscellanea

Order_Status:DONE
Organism:
Location:
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Similar Structure:
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