| Properties | Image |
|---|
| MNX_ID | MNXM87122 |
 |
| reference | metacycM:CPD0-2266 |
| formula | C111H169N21O59 |
| global charge | -6 |
| mol weight | 2741.661 |
| InChIKey | NPJMJVATSCHTAI-UHFFFAOYSA-H |
| InChI | InChI=1S/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/p-6 |
| SMILES | CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7NC(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-])C6NC(C)=O)C(O)C5NC(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(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/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:128][CH:60]([CH2:27][CH2:30][C:71](=[O:149])[OH:150])[C:101]([OH:167])=[N:131][CH:57]([C:98](=[N:119][CH:43]([CH3:6])[C:103](=[O:170])[OH:171])[OH:164])[CH2:23][CH2:18][CH2:24][CH:61]([C:106](=[O:176])[OH:177])[N:132]=[C:92]([OH:158])[CH:41]([CH3:4])[N:117]=[C:96]([OH:162])[CH:55]([CH2:21][CH2:16][CH2:19][CH:53]([C:104](=[O:172])[OH:173])[NH2:112])[N:129]=[C:99]([OH:165])[CH:58]([CH2:25][CH2:28][C:69](=[O:145])[OH:146])[N:126]=[C:90]([OH:156])[CH:39]([CH3:2])[N:116]=[C:95]([OH:161])[CH:46]([CH3:9])[O:181][CH:88]2[CH:76]([N:125]=[C:52]([CH3:15])[OH:144])[CH:111]([O:186][CH:68]([CH2:36][OH:138])[CH:86]2[O:191][CH:109]2[CH:74]([N:123]=[C:50]([CH3:13])[OH:142])[CH:80]([OH:154])[CH:83]([O:188][CH:110]3[CH:75]([N:124]=[C:51]([CH3:14])[OH:143])[CH:87]([O:180][CH:45]([CH3:8])[C:94](=[N:115][CH:40]([CH3:3])[C:91](=[N:127][CH:59]([CH2:26][CH2:29][C:70](=[O:147])[OH:148])[C:100](=[N:130][CH:56]([CH2:22][CH2:17][CH2:20][CH:54]([C:105](=[O:174])[OH:175])[NH2:113])[C:97](=[N:118][CH:42]([CH3:5])[C:102](=[O:168])[OH:169])[OH:163])[OH:166])[OH:157])[OH:160])[CH:85]([O:190][CH:107]4[CH:72]([N:121]=[C:48]([CH3:11])[OH:140])[CH:78]([OH:152])[CH:77]([OH:151])[CH:63]([CH2:31][OH:133])[O:182]4)[CH:67]([CH2:35][OH:137])[O:185]3)[CH:66]([CH2:34][OH:136])[O:184]2)[O:187][CH:82]2[CH:65]([CH2:33][OH:135])[O:183][CH:108]([CH:73]([N:122]=[C:49]([CH3:12])[OH:141])[CH:79]2[OH:153])[O:189][CH:84]2[CH:64]([CH2:32][OH:134])[O:178][CH:37]=[C:62]([N:120]=[C:47]([CH3:10])[OH:139])[CH:81]2[O:179][CH:44]([CH3:7])[C:93]([OH:159])=[N:114]1 |
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