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di-trans,octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

PropertiesImage
MNX_IDMNXM1371427 Image of MNXM1371427
referencechebi:61387
formulaC87H139N7O23P2
global charge-4
mol weight1713.043
InChIKeyPNWZQTONLRRPST-KLDRQJOASA-J
InChIInChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1
SMILESCC(=O)N[C@H]1[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](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 Image of MNXM1371427
SMILES (mnx)[CH3:1][C:56]([CH3:2])=[CH:29][CH2:18][CH2:30]/[C:57]([CH3:3])=[CH:31]/[CH2:19][CH2:32]/[C:58]([CH3:4])=[CH:33]/[CH2:20][CH2:34]/[C:59]([CH3:5])=[CH:35]\[CH2:21][CH2:36]/[C:60]([CH3:6])=[CH:37]\[CH2:22][CH2:38]/[C:61]([CH3:7])=[CH:39]\[CH2:23][CH2:40]/[C:62]([CH3:8])=[CH:41]\[CH2:24][CH2:42]/[C:63]([CH3:9])=[CH:43]\[CH2:25][CH2:44]/[C:64]([CH3:10])=[CH:45]\[CH2:26][CH2:46]/[C:65]([CH3:11])=[CH:47]\[CH2:27][CH2:48]/[C:66]([CH3:12])=[CH:53]\[CH2:54][O:113][P:118]([OH:109])(=[O:110])[O:117][P:119]([OH:111])(=[O:112])[O:116][C@@H:87]1[C@H:77]([N:92]=[C:71]([CH3:17])[OH:96])[C@@H:79]([O:114][C@H:70]([CH3:16])[C:82](=[N:89][C@@H:68]([CH3:14])[C:81](=[N:94][C@H:74]([CH2:51][CH2:52][C:76](=[N:93][C@@H:73]([CH2:50][CH2:28][CH2:49][C@H:72]([C:85](=[O:105])[OH:106])[NH2:88])[C:83](=[N:90][C@H:67]([CH3:13])[C:80](=[N:91][C@H:69]([CH3:15])[C:84](=[O:103])[OH:104])[OH:99])[OH:102])[OH:97])[C:86](=[O:107])[OH:108])[OH:100])[OH:101])[C@H:78]([OH:98])[C@@H:75]([CH2:55][OH:95])[O:115]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61387
chebi:61387
PNWZQTONLRRPST-KLDRQJOASA-J 		di-trans,octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)

metacyc.compound:C5
metacycM:C5
PNWZQTONLRRPST-KLDRQJOASA-J 		Und-PP-MurNAc-L-Ala-gamma-D-Glu-meso-DAP-D-Ala-D-Ala
MurNAc(oyl-L-Ala-gamma-D-Glu-DAP-D-Ala-D-Ala)-PP-Und
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanyl-D-alanine-diphosphoundecaprenol
lipid I (2,6-diaminopimeloyl-containing)
lipid intermediate I (2,6-diaminopimeloyl-containing)
undecaprenyl-pyrophosphoryl-MurNAc-pentapeptide
undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

seed.compound:cpd03494
seedM:cpd03494
PNWZQTONLRRPST-KLDRQJOASA-J 		Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2-6-diaminopimeloyl-D-alanyl-D-alanine
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenol
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanyl-D-alanine-diphosphoundecaprenol
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
a peptidoglycan with cleaved N-acetyl-glucosamine
lipid intermediate I
uagmda
undecaprenyl-pyrophosphoryl-MurNAc-pentapeptide
undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

CHEBI:61543
chebi:61543
PNWZQTONLRRPST-KLDRQJOASA-N 		undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine-diphospho-ditrans,polycis-undecaprenol

seedM:M_cpd03494 		secondary/obsolete/fantasy identifier