Showing Metabocard for molybdopterin (BASm0003639)

Common Name	Molybdopterin
Description	Molybdopterin forma is invovled in Molybdopterin biosynthesis. (Reference: [1] Winder CL, Dunn WB, Schuler S, Broadhurst D, Jarvis R, Stephens GM, Goodacre R. Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites. Anal Chem. 2008 Apr 15;80(8):2939-48.)
Structure
Molecular Formula	C₁₀H₁₄N₅O₆PS₂
Average Mass	395.35200
Monoisotopic Mass	395.01231
IUPAC Name	{[(5aR,8R,9aR)-4-hydroxy-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphonic acid
Traditional Name	[(5ar,8r,9ar)-4-hydroxy-2-imino-6,7-disulfanyl-1h,5h,5ah,8h,9ah,10h-pyrano[3,2-g]pteridin-8-yl]methoxyphosphonic acid
CAS Registry Number	Not Available
SMILES	Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C([S-])[C@@H](COP(=O)([O-])[O-])O[C@H]1N2
InChI Identifier	InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1
InChI Key	HPEUEJRPDGMIMY-IFQPEPLCSA-N
CHEBI ID	CHEBI:58698
State	Not Available
Water Solubility	0.212 g/l
logP	-0.04
logS	-3.27
pKa (Strongest Acidic)	Not Available
pKa (Strongest Basic)	Not Available
Hydrogen Acceptor Count	10
Hydrogen Donor Count	9
Polar Surface Area	168.52 Å²
Rotatable Bond Count	3
Physiological Charge	Not Available
Formal Charge	0
Refractivity	109.78 m³·mol⁻¹
Polarizability	33.69

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