The molecule is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine.
IUPAC name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN=C(O)CN=C(O)CN=C(O)CN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=N)O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O-1][C@H1][Branch2][#Branch1][=Branch1][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][#Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch2][C][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][C@H1][Ring2][=Branch1][#Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-2/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1
Topological polar surface area: 628.0
XLogP: 7.8