Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine

N-[1-O-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-ウンデカメチルテトラテトラコンタン-2,6,10,14,18,22,26,30,34,38,42-ウンデカエニル]ホスホノオキシホスホニル]-N-アセチル-4-O-[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]-α-ムラモイル]-L-Ala-D-αGln-N⁶-(14-アミノ-1,4,7,10,13-ペンタオキソ-3,6,9,12-テトラアザテトラデカン-1-イル)-L-Lys-D-Ala-D-Ala-OH

Decided structure
Molecular formula： C₁₀₄H₁₇₂N₁₄O₃₀P₂
Molecular formula furigana： C104-H172-N14-O30-P2
Molecular weight： 2160.536

InChI： InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1

InChI key： CXIOLGPNCLFPPI-SUNKJSOLSA-N

SMILES： C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)(O)OP(=O)(O)OC/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)/CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)N)C(=O)O

Systematic name (3)：

N-[1-O-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-ウンデカメチルテトラテトラコンタン-2,6,10,14,18,22,26,30,34,38,42-ウンデカエニル]ホスホノオキシホスホニル]-N-アセチル-4-O-[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]-α-ムラモイル]-L-Ala-D-αGln-N⁶-(14-アミノ-1,4,7,10,13-ペンタオキソ-3,6,9,12-テトラアザテトラデカン-1-イル)-L-Lys-D-Ala-D-Ala-OH
(2R)-2-[(2R)-2-[(2S)-6-[2-(2-{2-[2-(2-アミノアセトアミド)アセトアミド]アセトアミド}アセトアミド)アセトアミド]-2-[(4R)-4-カルバモイル-4-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-アセトアミド-5-{[(2S,3R,4R,5S,6R)-3-アセトアミド-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-2-{[ヒドロキシ({[ヒドロキシ({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-ウンデカメチルテトラテトラコンタ-2,6,10,14,18,22,26,30,34,38,42-ウンデカエン-1-イル]オキシ})ホスホリル]オキシ})ホスホリル]オキシ}-6-(ヒドロキシメチル)オキサン-4-イル]オキシ}プロパンアミド]プロパンアミド]ブタンアミド]ヘキサンアミド]プロパンアミド]プロパン酸
(2R)-2-[(2R)-2-[(2S)-6-[2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]-2-[(4R)-4-carbamoyl-4-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({[hydroxy({[(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-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido]hexanamido]propanamido]propanoic acid

Other name (2)：

N-[1-O-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-Undecamethyltetratetracontane-2,6,10,14,18,22,26,30,34,38,42-undecaenyl]phosphonooxyphosphonyl]-N-acetyl-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-α-muramoyl]-L-Ala-D-αGln-N⁶-(14-amino-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazatetradecane-1-yl)-L-Lys-D-Ala-D-Ala-OH
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine

KEGG COMPOUND： C05895

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