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

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beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate

	Properties	Image
MNX_ID	MNXM1371526
reference	chebi:62233
formula	C₉₄H₁₅₅N₉O₂₅P₂
global charge	-2
mol weight	1873.26
InChIKey	CALJPWOWZPDIQK-PRHZHQPTSA-L
InChI	InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/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](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=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/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1
SMILES (mnx)	[CH3:1][C:59]([CH3:2])=[CH:31][CH2:21][CH2:32]/[C:60]([CH3:3])=[CH:33]/[CH2:22][CH2:34]/[C:61]([CH3:4])=[CH:35]/[CH2:23][CH2:36]/[C:62]([CH3:5])=[CH:37]\[CH2:24][CH2:38]/[C:63]([CH3:6])=[CH:39]\[CH2:25][CH2:40]/[C:64]([CH3:7])=[CH:41]\[CH2:26][CH2:42]/[C:65]([CH3:8])=[CH:43]\[CH2:27][CH2:44]/[C:66]([CH3:9])=[CH:45]\[CH2:28][CH2:46]/[C:67]([CH3:10])=[CH:47]\[CH2:29][CH2:48]/[C:68]([CH3:11])=[CH:49]\[CH2:30][CH2:50]/[C:69]([CH3:12])=[CH:54]\[CH2:56][O:122][P:129]([OH:118])(=[O:119])[O:128][P:130]([OH:120])(=[O:121])[O:127][C@@H:94]1[C@H:82]([N:101]=[C:75]([CH3:18])[OH:107])[C@@H:86]([O:123][C@H:73]([CH3:16])[C:90](=[N:97][C@@H:71]([CH3:14])[C:89](=[N:103][C@H:76]([CH2:52][CH2:53][C:80](=[N:102][C@@H:77]([CH2:51][CH2:19][CH2:20][CH2:55][NH2:95])[C:91](=[N:98][C@H:70]([CH3:13])[C:88](=[N:99][C@H:72]([CH3:15])[C:92](=[O:116])[OH:117])[OH:112])[OH:115])[OH:108])[C:87](=[NH:96])[OH:111])[OH:113])[OH:114])[C@H:85]([O:126][C@H:93]2[C@H:81]([N:100]=[C:74]([CH3:17])[OH:106])[C@@H:84]([OH:110])[C@H:83]([OH:109])[C@@H:78]([CH2:57][OH:104])[O:124]2)[C@@H:79]([CH2:58][OH:105])[O:125]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	13
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62233 chebi:62233 CALJPWOWZPDIQK-PRHZHQPTSA-L	beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-)
seed.compound:cpd23334 seedM:cpd23334 CALJPWOWZPDIQK-PRHZHQPTSA-L	GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphospho-ditrans,octacis-undecaprenyl-N-acetylglucosamine ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine
metacyc.compound:CPD-12298 metacycM:CPD-12298 CALJPWOWZPDIQK-PRHZHQPTSA-L	Und-PP-[beta-D-GlcNAc-(1->4)]-MurNAc-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol beta-D-GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-PP-Und ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-N-acetylglucosamine
seed.compound:cpd03492 seedM:cpd03492 CALJPWOWZPDIQK-PRHZHQPTSA-L	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine uaaGgtla
CHEBI:27811 chebi:27811 CALJPWOWZPDIQK-PRHZHQPTSA-N	undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine
chebi:27202 chebi:9872 seedM:M_cpd03492 seedM:M_cpd23334	secondary/obsolete/fantasy identifier