Standard Compound Records

Database Entry: cq_01452

2D-Structure

3D-Structure

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Basic Information

Name:Phosphocreatine;N-Phosphocreatine;Creatine phosphate
Synonyms:Phosphocreatine;N-Phosphocreatine;Creatine phosphate;67-07-2;922-32-7;EINECS 200-643-9;Glycine, N-(imino(phosphonoamino)methyl)-N-methyl-;PHOSPHOCREATINE;2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2-[methyl-(N'-phosphonocarbamimidoyl)amino]ethanoic acid;2-[[(E)-amino-phosphonoimino-methyl]-methyl-amino]acetic acid;HMDB01511;;Creatine phosphic acid;P-creatine;creatine-P;creatine-phosphate;neo-ton;phosphorylcreatine
Molecular Weight:211.113061
Formula:C4H10N3O5P
CAS:67-07-2;922-32-7
Isomeric SMILES:CN(CC(=O)O)C(=NP(=O)(O)O)N
Canonical SMILES:CN(CC(=O)O)C(=NP(=O)(O)O)N
InChI:InChI=1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 11 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.85 [Predicted by ALOGPS]; -2.3 [Predicted by PubChem via XLOGP]; -4.22 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02305
PubChem SID:149112
PubChem CID:587
ChemIDplus:000067072
CHEBI:17287
HMDB:|HMDB01511|
PDB Component ID:
MetaCyc ID:|CREATINE-P|
UM-BBD ID:
BMRB ID:|creatine_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00038 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01511||

HMDB_EXPERIMENTAL_HSQC: HMDB01511||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4201418,16,1744163.0N_AN_AN_A
2N181220,22,2177N_AN_AN_AN_A
3N161020,2366N_AN_AN_AN_A
4N171120,4,555N_AN_AN_AN_A
5C2221618,19,9,102250.3N_AN_AN_A
6C1211518,6,7,81131.7N_AN_AN_A
7P231716,14,15,121313N_AN_AN_AN_A
8C4191322,11,1333173.0N_AN_AN_A
9O14923,21010N_AN_AN_AN_A
10O15923,31110N_AN_AN_AN_A
11O127231210N_AN_AN_AN_A
12O1161988N_AN_AN_AN_A
13O13819,198N_AN_AN_AN_A
14H9522N_AN_A3.49N_AN_AN_A
15H10522N_AN_A3.49N_AN_AN_A
16H6421N_AN_A2.47N_AN_AN_A
17H7421N_AN_A2.47N_AN_AN_A
18H8421N_AN_A2.47N_AN_AN_A
19H4317N_AN_A6.63N_AN_AN_A
20H5317N_AN_A6.63N_AN_AN_A
21H2214N_AN_A2.0N_AN_AN_A
22H3215N_AN_A2.0N_AN_AN_A
23H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:211.035806957
C13N14 Mass data:215.049226308
C12N15 Mass data:214.026911637
C13N15 Mass data:218.040330988

Miscellanea

Order_Status:DONE
Organism:dcin; dfru; dtni; epta; gga; hsa; map; mmu; rno; bta; dame; dps; dre; ecsv; emte; esja; espu; ko; ptr; xla; xtr; bhal86665; cper1502; gkau235909; human; oihe182710; sepi176280; sthe292459; tten119072; cfa; spu
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: