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

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N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate

	Properties	Image
MNX_ID	MNXM1372583
reference	chebi:68672
formula	C₆₅H₁₀₆N₂O₁₁P₂
global charge	-2
mol weight	1153.514
InChIKey	IUPUBECBZWCNJL-DBXODTDNSA-L
InChI	InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/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](C)[C@@H](NC(C)=O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1
SMILES (mnx)	[CH2:1]([C:2]([CH2:3][C:6]([CH2:7][C@H:55]1[CH2:50][C@H:51]([CH3:57])[C@@H:52]([CH2:56][C:63](=[CH2:64])[CH3:65])[C@@H:53]([CH3:62])[C@H:54]1[CH2:58][C:59]([CH3:60])=[CH2:61])([CH3:8])=[CH2:9])([CH3:4])=[CH2:5])[CH2:10]/[CH:11]=[C:12](/[CH3:13])[CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH2:19][CH2:20][CH:21]=[C:22]([CH2:23][CH2:25][CH:26]=[C:27]([CH2:28][CH2:30][CH:31]=[C:32]([CH2:33][CH2:35]/[CH:36]=[C:37](\[CH2:38][CH2:40][CH:41]=[C:42]([CH2:43][CH2:45]/[CH:46]=[C:47](\[CH3:48])[CH2:49][NH:66]/[N:67]=[O:68](\[O:69][O:71]/[O:72]=[O:73](\[O:74][O:76]/[O:77]=[O:78](\[PH2:79])[PH2:80])[OH:75])[OH:70])[CH3:44])[CH3:39])[CH3:34])[CH3:29])[CH3:24]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:68672 chebi:68672 IUPUBECBZWCNJL-DBXODTDNSA-L	N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate 2,4-diacetamido-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,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 N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)
metacyc.compound:CPD-14254 metacycM:CPD-14254 IUPUBECBZWCNJL-DBXODTDNSA-L	N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose-diphospho-tritrans,heptacis-undecaprenol N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol
CHEBI:68825 chebi:68825 IUPUBECBZWCNJL-DBXODTDNSA-N	N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate 2,4-diacetamido-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,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
seed.compound:cpd24251 seedM:cpd24251 IUPUBECBZWCNJL-DBXODTDNSA-L	N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose-diphospho-tritrans,heptacis-undecaprenol N,N'-Diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol
seedM:M_cpd24251	secondary/obsolete/fantasy identifier