Showing Metabocard for 5,6,7,8-tetrahydromethanopterin (BASm0003200)
| Common Name | 5,6,7,8-tetrahydromethanopterin |
|---|---|
| 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 | C30H45N6O16P |
| Average Mass | 776.68270 |
| Monoisotopic Mass | 776.26297 |
| IUPAC Name | (2S)-2-[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid |
| Traditional Name | (2s)-2-({[(2r,3s,4r,5s)-3,4-dihydroxy-5-{[(2r,3s,4s)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid |
| CAS Registry Number | Not Available |
| SMILES | C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1 |
| InChI Identifier | InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 |
| InChI Key | SCBIBGUJSMHIAI-LHIIQLEZSA-N |
| CHEBI ID | CHEBI:58103 |
| HMDB ID | HMDB0060403 |
| MiMeDB ID | MMDBc0049856 |
| State | Not Available |
| Water Solubility | 2.77e-01 g/l |
| logP | -0.94 |
| logS | -3.45 |
| pKa (Strongest Acidic) | -1.63 |
| pKa (Strongest Basic) | 15.00 |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 14 |
| Polar Surface Area | 354.53 Ų |
| Rotatable Bond Count | 19 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 198.53 m³·mol⁻¹ |
| Polarizability | 73.99 |