| Properties | Image |
|---|
| MNX_ID | MNXM1107894 |
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| reference | biggM:murein4px4px4p |
| formula | C111H167N21O58 |
| global charge | -6 |
| mol weight | 2723.646 |
| InChIKey | MOAQLSSYVFCVCB-UHFFFAOYSA-H |
| InChI | InChI=1S/C111H173N21O58/c1-38-89(155)127-59(27-30-71(149)150)102(168)130-56(99(165)118-43(6)103(169)170)22-18-24-61(106(175)176)132-93(159)42(5)117-98(164)55-21-17-23-60(105(173)174)131-92(158)41(4)116-97(163)54(20-16-19-53(112)104(171)172)128-100(166)57(25-28-69(145)146)125-90(156)39(2)114-95(161)45(8)179-87-75(123-51(14)143)110(184-67(35-137)85(87)189-107-72(120-48(11)140)78(152)77(151)63(31-133)181-107)187-83-66(34-136)183-109(74(80(83)154)122-50(13)142)190-86-68(36-138)185-111(76(124-52(15)144)88(86)180-46(9)96(162)115-40(3)91(157)126-58(101(167)129-55)26-29-70(147)148)186-82-65(33-135)182-108(73(79(82)153)121-49(12)141)188-84-64(32-134)177-37-62(119-47(10)139)81(84)178-44(7)94(160)113-38/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112H2,1-15H3,(H,113,160)(H,114,161)(H,115,162)(H,116,163)(H,117,164)(H,118,165)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,156)(H,126,157)(H,127,155)(H,128,166)(H,129,167)(H,130,168)(H,131,158)(H,132,159)(H,145,146)(H,147,148)(H,149,150)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/p-6 |
| SMILES | CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C5OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8NC(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(=O)[O-])CCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC5C4NC(C)=O)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C7NC(C)=O)C(O)C6NC(C)=O)C(O)C3NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C111H173N21O58/c1-38-89(155)127-59(27-30-71(149)150)102(168)130-56(99(165)118-43(6)103(169)170)22-18-24-61(106(175)176)132-93(159)42(5)117-98(164)55-21-17-23-60(105(173)174)131-92(158)41(4)116-97(163)54(20-16-19-53(112)104(171)172)128-100(166)57(25-28-69(145)146)125-90(156)39(2)114-95(161)45(8)179-87-75(123-51(14)143)110(184-67(35-137)85(87)189-107-72(120-48(11)140)78(152)77(151)63(31-133)181-107)187-83-66(34-136)183-109(74(80(83)154)122-50(13)142)190-86-68(36-138)185-111(76(124-52(15)144)88(86)180-46(9)96(162)115-40(3)91(157)126-58(101(167)129-55)26-29-70(147)148)186-82-65(33-135)182-108(73(79(82)153)121-49(12)141)188-84-64(32-134)177-37-62(119-47(10)139)81(84)178-44(7)94(160)113-38/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112H2,1-15H3,(H,113,160)(H,114,161)(H,115,162)(H,116,163)(H,117,164)(H,118,165)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,156)(H,126,157)(H,127,155)(H,128,166)(H,129,167)(H,130,168)(H,131,158)(H,132,159)(H,145,146)(H,147,148)(H,149,150)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/t38?,39?,40?,41?,42?,43?,44?,45?,46?,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67?,68?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,107?,108?,109?,110?,111? |
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| SMILES (mnx) | [CH3:1][CH:38]1[C:89]([OH:155])=[N:127][CH:59]([CH2:27][CH2:30][C:71](=[O:149])[OH:150])[C:102]([OH:168])=[N:130][CH:56]([C:99](=[N:118][CH:43]([CH3:6])[C:103](=[O:169])[OH:170])[OH:165])[CH2:22][CH2:18][CH2:24][CH:61]([C:106](=[O:175])[OH:176])[N:132]=[C:93]([OH:159])[CH:42]([CH3:5])[N:117]=[C:98]([OH:164])[CH:55]2[CH2:21][CH2:17][CH2:23][CH:60]([C:105](=[O:173])[OH:174])[N:131]=[C:92]([OH:158])[CH:41]([CH3:4])[N:116]=[C:97]([OH:163])[CH:54]([CH2:20][CH2:16][CH2:19][CH:53]([C:104](=[O:171])[OH:172])[NH2:112])[N:128]=[C:100]([OH:166])[CH:57]([CH2:25][CH2:28][C:69](=[O:145])[OH:146])[N:125]=[C:90]([OH:156])[CH:39]([CH3:2])[N:114]=[C:95]([OH:161])[CH:45]([CH3:8])[O:179][CH:87]3[CH:75]([N:123]=[C:51]([CH3:14])[OH:143])[CH:110]([O:184][CH:67]([CH2:35][OH:137])[CH:85]3[O:189][CH:107]3[CH:72]([N:120]=[C:48]([CH3:11])[OH:140])[CH:78]([OH:152])[CH:77]([OH:151])[CH:63]([CH2:31][OH:133])[O:181]3)[O:187][CH:83]3[CH:66]([CH2:34][OH:136])[O:183][CH:109]([CH:74]([N:122]=[C:50]([CH3:13])[OH:142])[CH:80]3[OH:154])[O:190][CH:86]3[CH:68]([CH2:36][OH:138])[O:185][CH:111]([CH:76]([N:124]=[C:52]([CH3:15])[OH:144])[CH:88]3[O:180][CH:46]([CH3:9])[C:96]([OH:162])=[N:115][CH:40]([CH3:3])[C:91]([OH:157])=[N:126][CH:58]([CH2:26][CH2:29][C:70](=[O:147])[OH:148])[C:101]([OH:167])=[N:129]2)[O:186][CH:82]2[CH:65]([CH2:33][OH:135])[O:182][CH:108]([CH:73]([N:121]=[C:49]([CH3:12])[OH:141])[CH:79]2[OH:153])[O:188][CH:84]2[CH:64]([CH2:32][OH:134])[O:177][CH:37]=[C:62]([N:119]=[C:47]([CH3:10])[OH:139])[CH:81]2[O:178][CH:44]([CH3:7])[C:94]([OH:160])=[N:113]1 |
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