| Properties | Image |
|---|
| MNX_ID | MNXM19666 |
 |
| reference | metacycM:D-aspartate-peptidoglycan |
| formula | C98H157N9O29P2 |
| global charge | -4 |
| mol weight | 1987.316 |
| InChIKey | WBQCFVAZNPQBQH-VYTUDSLFSA-J |
| InChI | InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-4/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[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](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:60]([CH3:2])=[CH:31][CH2:21][CH2:32]/[C:61]([CH3:3])=[CH:33]/[CH2:22][CH2:34]/[C:62]([CH3:4])=[CH:35]/[CH2:23][CH2:36]/[C:63]([CH3:5])=[CH:37]\[CH2:24][CH2:38]/[C:64]([CH3:6])=[CH:39]\[CH2:25][CH2:40]/[C:65]([CH3:7])=[CH:41]\[CH2:26][CH2:42]/[C:66]([CH3:8])=[CH:43]\[CH2:27][CH2:44]/[C:67]([CH3:9])=[CH:45]\[CH2:28][CH2:46]/[C:68]([CH3:10])=[CH:47]\[CH2:29][CH2:48]/[C:69]([CH3:11])=[CH:49]\[CH2:30][CH2:50]/[C:70]([CH3:12])=[CH:54]\[CH2:56][O:130][P:137]([OH:126])(=[O:127])[O:136][P:138]([OH:128])(=[O:129])[O:135][C@@H:98]1[C@H:85]([N:105]=[C:76]([CH3:18])[OH:111])[C@@H:89]([O:131][C@H:74]([CH3:16])[C:92](=[N:101][C@@H:72]([CH3:14])[C:91](=[N:107][C@H:79]([CH2:52][CH2:53][C:82](=[N:106][C@@H:78]([CH2:51][CH2:19][CH2:20][CH2:55][N:100]=[C:83]([CH2:57][C@H:77]([C:95](=[O:122])[OH:123])[NH2:99])[OH:113])[C:93](=[N:102][C@H:71]([CH3:13])[C:90](=[N:103][C@H:73]([CH3:15])[C:94](=[O:120])[OH:121])[OH:116])[OH:119])[OH:112])[C:96](=[O:124])[OH:125])[OH:117])[OH:118])[C@H:88]([O:134][C@H:97]2[C@H:84]([N:104]=[C:75]([CH3:17])[OH:110])[C@@H:87]([OH:115])[C@H:86]([OH:114])[C@@H:80]([CH2:58][OH:108])[O:132]2)[C@@H:81]([CH2:59][OH:109])[O:133]1 |
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