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beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-PP-Und

MNXM164598 is deprecated and here replaced by MNXM1106932
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1106932 Image of MNXM1106932
referencemetacycM:CPD-19350
formulaC77H123N2O23P2
global charge-3
mol weight1506.77
InChIKeyJENBVMGOXAUBFJ-ILZODKEJSA-K
InChIInChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75-,76-,77-/m1/s1
SMILESCC(=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]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75-,76-,77-/m1/s1 Image of MNXM1106932
SMILES (mnx)[CH3:1][C:49]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:50]([CH3:3])=[CH:27]/[CH2:16][CH2:28]/[C:51]([CH3:4])=[CH:29]/[CH2:17][CH2:30]/[C:52]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:53]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:54]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:55]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:56]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:57]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:58]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:59]([CH3:12])=[CH:45]\[CH2:46][O:96][P:103]([OH:91])(=[O:92])[O:102][P:104]([OH:93])(=[O:94])[O:101][C@@H:76]1[C@H:64]([N:78]=[C:60]([CH3:13])[OH:81])[C@@H:68]([OH:85])[C@@H:66]([OH:83])[C@@H:63]([CH2:48][O:95][C@H:75]2[C@H:65]([N:79]=[C:61]([CH3:14])[OH:82])[C@@H:72]([O:99][C@H:77]3[C@H:71]([OH:88])[C@@H:69]([OH:86])[C@H:70]([OH:87])[C@@H:73]([C:74](=[O:89])[OH:90])[O:100]3)[C@@H:67]([OH:84])[C@@H:62]([CH2:47][OH:80])[O:97]2)[O:98]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-19350
metacycM:CPD-19350
JENBVMGOXAUBFJ-ILZODKEJSA-K 		beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-PP-Und
beta-D-glucuronosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol

seed.compound:cpd31804
seedM:cpd31804
JENBVMGOXAUBFJ-ILZODKEJSA-K 		beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol
beta-D-glucuronosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol

seedM:M_cpd31804 		secondary/obsolete/fantasy identifier