| Properties | Image |
|---|
| MNX_ID | MNXM741014 |
 |
| reference | biggM:murein5p5p |
| formula | C80H124N16O42 |
| global charge | -4 |
| mol weight | 1981.942 |
| InChIKey | WSONNHVKPYOZEY-UHFFFAOYSA-J |
| InChI | InChI=1S/C80H128N16O42/c1-28(64(112)87-32(5)74(122)123)85-70(118)42(17-13-15-40(81)76(126)127)95-72(120)44(19-21-51(105)106)93-66(114)30(3)83-68(116)34(7)131-59-46(89-36(9)101)27-130-48(24-98)61(59)137-79-54(91-38(11)103)58(111)60(49(25-99)134-79)136-80-55(92-39(12)104)63(62(50(26-100)135-80)138-78-53(90-37(10)102)57(110)56(109)47(23-97)133-78)132-35(8)69(117)84-31(4)67(115)94-45(20-22-52(107)108)73(121)96-43(18-14-16-41(82)77(128)129)71(119)86-29(2)65(113)88-33(6)75(124)125/h27-35,40-45,47-50,53-63,78-80,97-100,109-111H,13-26,81-82H2,1-12H3,(H,83,116)(H,84,117)(H,85,118)(H,86,119)(H,87,112)(H,88,113)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,114)(H,94,115)(H,95,120)(H,96,121)(H,105,106)(H,107,108)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/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)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/C80H128N16O42/c1-28(64(112)87-32(5)74(122)123)85-70(118)42(17-13-15-40(81)76(126)127)95-72(120)44(19-21-51(105)106)93-66(114)30(3)83-68(116)34(7)131-59-46(89-36(9)101)27-130-48(24-98)61(59)137-79-54(91-38(11)103)58(111)60(49(25-99)134-79)136-80-55(92-39(12)104)63(62(50(26-100)135-80)138-78-53(90-37(10)102)57(110)56(109)47(23-97)133-78)132-35(8)69(117)84-31(4)67(115)94-45(20-22-52(107)108)73(121)96-43(18-14-16-41(82)77(128)129)71(119)86-29(2)65(113)88-33(6)75(124)125/h27-35,40-45,47-50,53-63,78-80,97-100,109-111H,13-26,81-82H2,1-12H3,(H,83,116)(H,84,117)(H,85,118)(H,86,119)(H,87,112)(H,88,113)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,114)(H,94,115)(H,95,120)(H,96,121)(H,105,106)(H,107,108)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t28?,29?,30?,31?,32?,33?,34?,35?,40?,41?,42?,43?,44?,45?,47?,48?,49?,50?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,78?,79?,80? |
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| SMILES (mnx) | [CH3:1][CH:28]([C:64](=[N:87][CH:32]([CH3:5])[C:74](=[O:122])[OH:123])[OH:112])[N:85]=[C:70]([CH:42]([CH2:17][CH2:13][CH2:15][CH:40]([C:76](=[O:126])[OH:127])[NH2:81])[N:95]=[C:72]([CH:44]([CH2:19][CH2:21][C:51](=[O:105])[OH:106])[N:93]=[C:66]([CH:30]([CH3:3])[N:83]=[C:68]([CH:34]([CH3:7])[O:131][CH:59]1[C:46]([N:89]=[C:36]([CH3:9])[OH:101])=[CH:27][O:130][CH:48]([CH2:24][OH:98])[CH:61]1[O:137][CH:79]1[CH:54]([N:91]=[C:38]([CH3:11])[OH:103])[CH:58]([OH:111])[CH:60]([O:136][CH:80]2[CH:55]([N:92]=[C:39]([CH3:12])[OH:104])[CH:63]([O:132][CH:35]([CH3:8])[C:69](=[N:84][CH:31]([CH3:4])[C:67](=[N:94][CH:45]([CH2:20][CH2:22][C:52](=[O:107])[OH:108])[C:73](=[N:96][CH:43]([CH2:18][CH2:14][CH2:16][CH:41]([C:77](=[O:128])[OH:129])[NH2:82])[C:71](=[N:86][CH:29]([CH3:2])[C:65](=[N:88][CH:33]([CH3:6])[C:75](=[O:124])[OH:125])[OH:113])[OH:119])[OH:121])[OH:115])[OH:117])[CH:62]([O:138][CH:78]3[CH:53]([N:90]=[C:37]([CH3:10])[OH:102])[CH:57]([OH:110])[CH:56]([OH:109])[CH:47]([CH2:23][OH:97])[O:133]3)[CH:50]([CH2:26][OH:100])[O:135]2)[CH:49]([CH2:25][OH:99])[O:134]1)[OH:116])[OH:114])[OH:120])[OH:118] |
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