Toggle navigation
ECMDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ECMDB
Citing ECMDB
Documentation
Statistics
E. Coli Numbers and Stats
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for #
Mrv1652309042000232D 44 48 0 0 0 0 999 V2000 9995.5688 9998.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.3578 9998.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8653 9999.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5818 9999.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2961 9999.9046 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10000.0167 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7302 9999.9168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10001.4459 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1573 9999.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.6358 9998.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.4258 9998.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9999.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.7873 9999.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9998.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.317810000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.142710000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.882710000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.707610000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.5378 9999.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8704 9999.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10003.1253 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.9503 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10004.2052 9999.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.4809 9999.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.0684 9998.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.8934 9998.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1483 9999.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10006.351610000.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.637110001.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.922610000.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.9225 9999.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10005.6370 9999.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.3516 9999.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.033010000.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6975 9999.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.1825 9998.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0029 9998.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.3385 9999.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.853510000.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.548010000.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.1231 9999.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.123110000.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.338610001.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.7905 9999.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 25 1 1 1 0 0 0 27 3 1 6 0 0 0 26 2 1 1 0 0 0 20 9 1 1 0 0 0 22 11 1 6 0 0 0 21 10 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 33 12 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 34 40 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 41 42 1 0 0 0 0 38 41 1 0 0 0 0 44 41 1 6 0 0 0 44 25 1 0 0 0 0 24 44 1 0 0 0 0 7 16 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 23 31 1 1 0 0 0 M END > <DATABASE_ID> M2MDB000398 > <DATABASE_NAME> M2MDB > <SMILES> NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > <INCHI_KEY> BOPGDPNILDQYTO-NNYOXOHSSA-N > <FORMULA> C21H29N7O14P2 > <MOLECULAR_WEIGHT> 665.441 > <EXACT_MASS> 665.124771695 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 57.65419831221258 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid > <ALOGPS_LOGP> -1.45 > <JCHEM_LOGP> -5.855536205936978 > <ALOGPS_LOGS> -2.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.187368832858877 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8536409122750466 > <JCHEM_PKA_STRONGEST_BASIC> 4.009033959582867 > <JCHEM_POLAR_SURFACE_AREA> 317.61999999999995 > <JCHEM_REFRACTIVITY> 142.99969999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.95e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> NADH > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xad3fa11c>