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

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beta-D-Glc-(1->3)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate

	Properties	Image
MNX_ID	MNXM1364287
reference	chebi:73986
formula	C₆₉H₁₁₃NO₁₇P₂
global charge	-2
mol weight	1290.601
InChIKey	WZXSCLOEBAZOTJ-RDRPKIEGSA-L
InChI	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1
SMILES	CC(=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]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1
SMILES (mnx)	[CH3:1][C:48]([CH3:2])=[CH:24][CH2:14][CH2:25]/[C:49]([CH3:3])=[CH:26]/[CH2:15][CH2:27]/[C:50]([CH3:4])=[CH:28]/[CH2:16][CH2:29]/[C:51]([CH3:5])=[CH:30]\[CH2:17][CH2:31]/[C:52]([CH3:6])=[CH:32]\[CH2:18][CH2:33]/[C:53]([CH3:7])=[CH:34]\[CH2:19][CH2:35]/[C:54]([CH3:8])=[CH:36]\[CH2:20][CH2:37]/[C:55]([CH3:9])=[CH:38]\[CH2:21][CH2:39]/[C:56]([CH3:10])=[CH:40]\[CH2:22][CH2:41]/[C:57]([CH3:11])=[CH:42]\[CH2:23][CH2:43]/[C:58]([CH3:12])=[CH:44]\[CH2:45][O:82][P:88]([OH:78])(=[O:79])[O:87][P:89]([OH:80])(=[O:81])[O:86][C@@H:68]1[C@H:62]([N:70]=[C:59]([CH3:13])[OH:73])[C@@H:67]([O:85][C@H:69]2[C@H:66]([OH:77])[C@@H:65]([OH:76])[C@H:63]([OH:74])[C@@H:60]([CH2:46][OH:71])[O:84]2)[C@H:64]([OH:75])[C@@H:61]([CH2:47][OH:72])[O:83]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:73986 chebi:73986 WZXSCLOEBAZOTJ-RDRPKIEGSA-L	beta-D-Glc-(1->3)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate 2-acetamido-2-deoxy-3-O-beta-D-glucoopyranosyl-1-O-{[({[(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}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol(2-)
metacyc.compound:CPD-15429 metacycM:CPD-15429 WZXSCLOEBAZOTJ-RDRPKIEGSA-L	beta-D-Glc-(1->3)-alpha-D-GlcNAc-PP-Und beta-D-Glc-(1->3)-alpha-D-GlcNAc-PP-undecaprenol beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol beta-D-glucopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol
seed.compound:cpd31231 seedM:cpd31231 WZXSCLOEBAZOTJ-RDRPKIEGSA-L	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol
CHEBI:74033 chebi:74033 WZXSCLOEBAZOTJ-RDRPKIEGSA-N	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol 2-acetamido-2-deoxy-3-O-beta-D-glucopyranosyl-1-O-{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}-alpha-D-glucopyranose beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol
seed.compound:cpd34551 seedM:cpd34551 WZXSCLOEBAZOTJ-RDRPKIEGSA-L	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol beta-D-glucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol
seedM:M_cpd31231 seedM:M_cpd34551	secondary/obsolete/fantasy identifier