99C

(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate

Created:	2018-02-06
Last modified:	2019-04-03

Find Related PDB Entry
1 entries where 99C is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

2D diagram of 99C

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)	[(~{E})-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-enyl] phosphono hydrogen phosphate
Formula	C₁₂ H₁₈ O₈ P₂
Molecular Weight	352.214
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
SMILES	CACTVS	3.385	Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES	CACTVS	3.385	Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
InChI	InChI	1.03	InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
InChIKey	InChI	1.03	UZMNPEQMXYMHTH-WUXMJOGZSA-N

Related Resource References

Resource Name	Reference
PubChem	137628318

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.