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Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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di-trans,octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

	Properties	Image
MNX_ID	MNXM1370101
reference	chebi:61388
formula	C₉₅H₁₅₂N₈O₂₈P₂
global charge	-4
mol weight	1916.237
InChIKey	OXJNZXDFVLDLEI-MBCYCBSHSA-J
InChI	InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1
SMILES	CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[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-])[C@@H](NC(C)=O)[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]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1
SMILES (mnx)	[CH3:1][C:58]([CH3:2])=[CH:30][CH2:19][CH2:31]/[C:59]([CH3:3])=[CH:32]/[CH2:20][CH2:33]/[C:60]([CH3:4])=[CH:34]/[CH2:21][CH2:35]/[C:61]([CH3:5])=[CH:36]\[CH2:22][CH2:37]/[C:62]([CH3:6])=[CH:38]\[CH2:23][CH2:39]/[C:63]([CH3:7])=[CH:40]\[CH2:24][CH2:41]/[C:64]([CH3:8])=[CH:42]\[CH2:25][CH2:43]/[C:65]([CH3:9])=[CH:44]\[CH2:26][CH2:45]/[C:66]([CH3:10])=[CH:46]\[CH2:27][CH2:47]/[C:67]([CH3:11])=[CH:48]\[CH2:28][CH2:49]/[C:68]([CH3:12])=[CH:54]\[CH2:55][O:125][P:132]([OH:121])(=[O:122])[O:131][P:133]([OH:123])(=[O:124])[O:130][C@@H:95]1[C@H:82]([N:101]=[C:74]([CH3:18])[OH:107])[C@@H:86]([O:126][C@H:72]([CH3:16])[C:89](=[N:97][C@@H:70]([CH3:14])[C:88](=[N:103][C@H:77]([CH2:52][CH2:53][C:80](=[N:102][C@@H:76]([CH2:51][CH2:29][CH2:50][C@H:75]([C:92](=[O:117])[OH:118])[NH2:96])[C:90](=[N:98][C@H:69]([CH3:13])[C:87](=[N:99][C@H:71]([CH3:15])[C:91](=[O:115])[OH:116])[OH:111])[OH:114])[OH:108])[C:93](=[O:119])[OH:120])[OH:112])[OH:113])[C@H:85]([O:129][C@H:94]2[C@H:81]([N:100]=[C:73]([CH3:17])[OH:106])[C@@H:84]([OH:110])[C@H:83]([OH:109])[C@@H:78]([CH2:56][OH:104])[O:127]2)[C@@H:79]([CH2:57][OH:105])[O:128]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	21
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:61388 chebi:61388 OXJNZXDFVLDLEI-MBCYCBSHSA-J	di-trans,octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
seed.compound:cpd22495 seedM:cpd22495 OXJNZXDFVLDLEI-MBCYCBSHSA-J	GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol N-acetyl-muramoyl-(pentapeptide)-N-acetylglucosamine-diphosphoundecaprenol N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala a peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide diphosphoundecaprenyl-[GlcNAc-MurNAc-pentapeptide]n ditrans,octacis-undecaprenyldiphospho-[(N-acetyl-beta-D-glucosaminyl)-(1,4)-]-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine lipid II (meso diaminopimelate containing) lipid intermediate II undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-gamma-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-N-acetylglucosamine
metacyc.compound:C6 metacycM:C6 OXJNZXDFVLDLEI-MBCYCBSHSA-J	Und-PP-[beta-D-GlcNAc-(1->4)]-MurNAc-L-Ala-gamma-D-Glu-meso-DAP-D-Ala-D-Ala beta-D-GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-DAP-D-Ala-D-Ala)-PP-Und diphosphoundecaprenyl-[GlcNAc-MurNAc-pentapeptide]n ditrans,octacis-undecaprenyldiphospho-[(N-acetyl-beta-D-glucosaminyl)-(1,4)-]-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine lipid II (DAP-containing) lipid II (meso diaminopimelate containing) lipid intermediate II (DAP-containing) undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-gamma-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala
seed.compound:cpd03495 seedM:cpd03495 OXJNZXDFVLDLEI-MBCYCBSHSA-J	Undecaprenyl-diphospho-N-acetylmuramoyl--N-acetylglucosamine-L-ala-D-glu-meso-2-6-diaminopimeloyl-D-ala-D-ala Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine uaagmda
CHEBI:28138 chebi:28138 OXJNZXDFVLDLEI-MBCYCBSHSA-N	undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
chebi:27200 chebi:9870 seedM:M_cpd03495 seedM:M_cpd22495	secondary/obsolete/fantasy identifier