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CHEBI:176932 - UDPMurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ser)
| Formula | C40H65N9O27P2 |
| Net Charge | 0 |
| Average Mass | 1165.944 |
| Monoisotopic Mass | 1165.34651 |
| SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)O)C(=O)O |
| InChI | InChI=1S/C40H65N9O27P2/c1-16(32(58)46-21(37(62)63)8-9-25(53)45-20(7-5-6-11-41)35(61)43-17(2)33(59)47-22(13-50)38(64)65)42-34(60)18(3)72-31-27(44-19(4)52)39(74-23(14-51)29(31)56)75-78(69,70)76-77(67,68)71-15-24-28(55)30(57)36(73-24)49-12-10-26(54)48-40(49)66/h10,12,16-18,20-24,27-31,36,39,50-51,55-57H,5-9,11,13-15,41H2,1-4H3,(H,42,60)(H,43,61)(H,44,52)(H,45,53)(H,46,58)(H,47,59)(H,62,63)(H,64,65)(H,67,68)(H,69,70)(H,48,54,66)/t16-,17+,18+,20-,21+,22+,23+,24+,27+,28+,29+,30+,31+,36+,39+/m0/s1 |
| InChIKey | ZDMTVXSZFHERFC-WMCZGLITSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Streptococcus mutans (ncbitaxon:1309) | biofilm (BTO:0002690) | MetaboLights (MTBLS3020) | Strain: Streptococcus mutans UA159 [NCBI:txid210007] |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| UDPMurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ser) (CHEBI:176932) is a oligopeptide (CHEBI:25676) |
| IUPAC Name |
|---|
| (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2R)-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid |