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N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate

PropertiesImage
MNX_IDMNXM97088 Image of MNXM97088
referencechebi:68651
formulaC81H132N4O21P2
global charge-2
mol weight1559.902
InChIKeyYKMPJLRXZZMPEK-PTNPFIJJSA-L
InChIInChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]2[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](C)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 Image of MNXM97088
SMILES (mnx)[C:1](=[CH:22]/[CH2:21][CH2:20]/[C:18](=[CH:17]/[CH2:16][CH2:15]/[C:13](=[CH:12]\[CH2:11][CH2:2][C:3]([CH2:4][C:7]([CH2:8][C@@H:40]1[CH2:35][C@H:36]([CH3:42])[C@H:37]([CH2:41][C:48](=[CH2:49])[CH3:50])[C@@H:38]([CH2:47][CH:51]2[C@H:52]([CH2:57][C:62](=[CH2:63])[CH3:64])[C@@H:54]([CH3:58])[CH:56]([CH2:59][C@@H:65]3[C@@H:66]([CH2:71][C:76](=[CH2:77])[CH3:78])[C@H:68]([CH3:72])[C@@H:70]([CH3:73])[C@H:69]([CH2:74][CH3:75])[CH2:67]3)[C@H:55]([CH2:60][CH3:61])[CH2:53]2)[C@H:39]1[CH2:43][C:44]([CH3:45])=[CH2:46])([CH3:9])=[CH2:10])([CH3:5])=[CH2:6])[CH3:14])[CH3:19])(\[CH2:23][CH2:25][CH:26]=[C:27]([CH2:28][CH2:30][CH:31]=[C:32]([CH2:33][CH2:79]/[CH:80]=[C:81](/[NH:82][NH:84]/[N:85]=[O:86](/[O:87][O:89]/[O:90]=[O:91](\[OH:92])[O:93][O:94]/[O:95]=[O:96](\[O:97][O:99]/[O:100]=[O:101](\[O:102][O:104]/[O:105]=[O:106](\[PH2:107])[PH2:108])[OH:103])[OH:98])[OH:88])[NH2:83])[CH3:34])[CH3:29])[CH3:24]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:68651
chebi:68651
YKMPJLRXZZMPEK-PTNPFIJJSA-L 		N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate
2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-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-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate
N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)
alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate
alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)

seed.compound:cpd24253
seedM:cpd24253
YKMPJLRXZZMPEK-PTNPFIJJSA-L 		(N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol
(N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol
GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-tritrans,heptacis-undecaprenol
N-acetyl-D-galactosaminyl-alpha-(1->4)-N-acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tritrans,heptacis-undecaprenol
N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol

metacyc.compound:CPD-14257
metacycM:CPD-14257
YKMPJLRXZZMPEK-PTNPFIJJSA-L 		N-acetyl-D-galactosaminyl-alpha-(1->4)-N-acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tritrans,heptacis-undecaprenol
(N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol
GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-tritrans,heptacis-undecaprenol

CHEBI:68827
chebi:68827
YKMPJLRXZZMPEK-PTNPFIJJSA-N 		alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate
2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-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
N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate

seedM:M_cpd24253 		secondary/obsolete/fantasy identifier