Showing Metabocard for hydroxymethylbilane (BASm0003003)

Common NameHydroxymethylbilane
Descriptiontrue
Structure
Molecular FormulaC40H46N4O17
Average Mass854.80980
Monoisotopic Mass854.28580
IUPAC Name3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid
Traditional Name3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1h-pyrrol-2-yl]methyl}-2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1h-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1h-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1h-pyrrol-3-yl)propanoic
CAS Registry Number71861-60-4
SMILESO=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]
InChI IdentifierInChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChI KeyWDFJYRZCZIUBPR-UHFFFAOYSA-N
CHEBI IDCHEBI:57845
HMDB IDHMDB0001137
Pathways
NameSMPDB/PathBank
Porphyrin Metabolism
Hereditary Coproporphyria (HCP)
Acute Intermittent Porphyria
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease
Porphyria Variegata (PV)
StateSolid
Water Solubility3.23e-02 g/l
logP0.53
logS-4.42
pKa (Strongest Acidic)3.25
pKa (Strongest Basic)Not Available
Hydrogen Acceptor Count17
Hydrogen Donor Count13
Polar Surface Area381.79 Ų
Rotatable Bond Count27
Physiological Charge-8
Formal Charge0
Refractivity209.92 m³·mol⁻¹
Polarizability85.68

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