beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-PP-Und

Properties Image MNX_ID MNXM1371447 reference metacycM:C55-PP-GLCNAC-MANNACA formula C71H113N2O18P2 global charge -3 mol weight 1344.629 InChIKey IGGGNUSEBUZFTR-VKNDNNCMSA-K InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 SMILES CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](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](C(=O)[O-])[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 SMILES (mnx) [CH3:1][C:48]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:49]([CH3:3])=[CH:27]\[CH2:16][CH2:28]/[C:50]([CH3:4])=[CH:29]\[CH2:17][CH2:30]/[C:51]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:52]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:53]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:54]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:55]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:56]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:57]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:58]([CH3:12])=[CH:45]\[CH2:46][O:86][P:92]([OH:82])(=[O:83])[O:91][P:93]([OH:84])(=[O:85])[O:90][C@@H:71]1[C@H:63]([N:73]=[C:60]([CH3:14])[OH:76])[C@@H:65]([OH:78])[C@H:67]([O:88][C@H:70]2[C@@H:62]([N:72]=[C:59]([CH3:13])[OH:75])[C@@H:64]([OH:77])[C@H:66]([OH:79])[C@@H:68]([C:69](=[O:80])[OH:81])[O:89]2)[C@@H:61]([CH2:47][OH:74])[O:87]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0