| Properties | Image |
|---|
| MNX_ID | MNXM738657 |
 |
| reference | biggM:murein5p4p |
| formula | C77H119N15O41 |
| global charge | -4 |
| mol weight | 1910.863 |
| InChIKey | YJNGRCZHKAYCMA-UHFFFAOYSA-J |
| InChI | InChI=1S/C77H123N15O41/c1-27(62(108)83-30(4)71(117)118)82-67(113)40(16-12-14-38(78)73(121)122)91-69(115)42(18-20-49(101)102)89-63(109)28(2)80-65(111)32(6)126-57-44(85-34(8)97)26-125-46(23-94)59(57)132-76-52(87-36(10)99)56(107)58(47(24-95)129-76)131-77-53(88-37(11)100)61(60(48(25-96)130-77)133-75-51(86-35(9)98)55(106)54(105)45(22-93)128-75)127-33(7)66(112)81-29(3)64(110)90-43(19-21-50(103)104)70(116)92-41(17-13-15-39(79)74(123)124)68(114)84-31(5)72(119)120/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78-79H2,1-11H3,(H,80,111)(H,81,112)(H,82,113)(H,83,108)(H,84,114)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,109)(H,90,110)(H,91,115)(H,92,116)(H,101,102)(H,103,104)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4 |
| SMILES | CC(=O)NC1=COC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-])C3NC(C)=O)C(O)C2NC(C)=O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C77H123N15O41/c1-27(62(108)83-30(4)71(117)118)82-67(113)40(16-12-14-38(78)73(121)122)91-69(115)42(18-20-49(101)102)89-63(109)28(2)80-65(111)32(6)126-57-44(85-34(8)97)26-125-46(23-94)59(57)132-76-52(87-36(10)99)56(107)58(47(24-95)129-76)131-77-53(88-37(11)100)61(60(48(25-96)130-77)133-75-51(86-35(9)98)55(106)54(105)45(22-93)128-75)127-33(7)66(112)81-29(3)64(110)90-43(19-21-50(103)104)70(116)92-41(17-13-15-39(79)74(123)124)68(114)84-31(5)72(119)120/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78-79H2,1-11H3,(H,80,111)(H,81,112)(H,82,113)(H,83,108)(H,84,114)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,109)(H,90,110)(H,91,115)(H,92,116)(H,101,102)(H,103,104)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t27?,28?,29?,30?,31?,32?,33?,38?,39?,40?,41?,42?,43?,45?,46?,47?,48?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,75?,76?,77? |
 |
| SMILES (mnx) | [CH3:1][CH:27]([C:62](=[N:83][CH:30]([CH3:4])[C:71](=[O:117])[OH:118])[OH:108])[N:82]=[C:67]([CH:40]([CH2:16][CH2:12][CH2:14][CH:38]([C:73](=[O:121])[OH:122])[NH2:78])[N:91]=[C:69]([CH:42]([CH2:18][CH2:20][C:49](=[O:101])[OH:102])[N:89]=[C:63]([CH:28]([CH3:2])[N:80]=[C:65]([CH:32]([CH3:6])[O:126][CH:57]1[C:44]([N:85]=[C:34]([CH3:8])[OH:97])=[CH:26][O:125][CH:46]([CH2:23][OH:94])[CH:59]1[O:132][CH:76]1[CH:52]([N:87]=[C:36]([CH3:10])[OH:99])[CH:56]([OH:107])[CH:58]([O:131][CH:77]2[CH:53]([N:88]=[C:37]([CH3:11])[OH:100])[CH:61]([O:127][CH:33]([CH3:7])[C:66](=[N:81][CH:29]([CH3:3])[C:64](=[N:90][CH:43]([CH2:19][CH2:21][C:50](=[O:103])[OH:104])[C:70](=[N:92][CH:41]([CH2:17][CH2:13][CH2:15][CH:39]([C:74](=[O:123])[OH:124])[NH2:79])[C:68](=[N:84][CH:31]([CH3:5])[C:72](=[O:119])[OH:120])[OH:114])[OH:116])[OH:110])[OH:112])[CH:60]([O:133][CH:75]3[CH:51]([N:86]=[C:35]([CH3:9])[OH:98])[CH:55]([OH:106])[CH:54]([OH:105])[CH:45]([CH2:22][OH:93])[O:128]3)[CH:48]([CH2:25][OH:96])[O:130]2)[CH:47]([CH2:24][OH:95])[O:129]1)[OH:111])[OH:109])[OH:115])[OH:113] |
|