Showing Metabocard for 5,10-methylenetetrahydromethanopterin (BASm0002980)
| Common Name | 5,10-methylenetetrahydromethanopterin |
|---|---|
| Description | This compound belongs to the family of Alkyl Glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. |
| Structure | |
| Molecular Formula | C31H45N6O16P |
| Average Mass | 788.69340 |
| Monoisotopic Mass | 788.26297 |
| IUPAC Name | (2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-3H,4H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid |
| Traditional Name | (2s)-2-({[(2r,3s,4r,5s)-5-{[(2r,3s,4s)-5-{4-[(6s,6ar,7r)-1-hydroxy-3-imino-6,7-dimethyl-4h,5h,6h,6ah,7h,9h-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid |
| CAS Registry Number | Not Available |
| SMILES | C[C@@H]1Nc2nc(N)[nH]c(=O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12 |
| InChI Identifier | InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 |
| InChI Key | GBMIGEWJAPFSQI-CAFBYHECSA-N |
| CHEBI ID | CHEBI:57818 |
| HMDB ID | HMDB0060401 |
| State | Not Available |
| Water Solubility | 5.61e-01 g/l |
| logP | -1.04 |
| logS | -3.15 |
| pKa (Strongest Acidic) | -1.47 |
| pKa (Strongest Basic) | 15.00 |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 12 |
| Polar Surface Area | 336.95 Ų |
| Rotatable Bond Count | 17 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 200.90 m³·mol⁻¹ |
| Polarizability | 77.34 |