| Properties | Image |
|---|
| MNX_ID | MNXM87121 |
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| reference | metacycM:CPD0-2296 |
| formula | C114H178N22O59 |
| global charge | 0 |
| mol weight | 2800.773 |
| InChIKey | UVVIMBIDZMDRCG-UHFFFAOYSA-N |
| InChI | InChI=1S/C114H178N22O59/c1-39(91(159)122-45(7)106(174)175)119-101(169)57-22-18-24-62(108(178)179)136-96(164)44(6)121-102(170)58-23-19-25-63(109(180)181)135-95(163)43(5)120-100(168)56(21-17-20-55(115)107(176)177)132-103(171)59(26-29-71(149)150)129-93(161)41(3)117-98(166)47(9)184-89-77(127-53(15)147)113(189-69(36-141)87(89)194-110-74(124-50(12)144)80(156)79(155)65(32-137)186-110)192-85-68(35-140)188-112(76(82(85)158)126-52(14)146)195-88-70(37-142)190-114(78(128-54(16)148)90(88)185-48(10)99(167)118-42(4)94(162)131-61(105(173)134-58)28-31-73(153)154)191-84-67(34-139)187-111(75(81(84)157)125-51(13)145)193-86-66(33-138)182-38-64(123-49(11)143)83(86)183-46(8)97(165)116-40(2)92(160)130-60(104(172)133-57)27-30-72(151)152/h38-48,55-63,65-70,74-90,110-114,137-142,155-158H,17-37,115H2,1-16H3,(H,116,165)(H,117,166)(H,118,167)(H,119,169)(H,120,168)(H,121,170)(H,122,159)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,161)(H,130,160)(H,131,162)(H,132,171)(H,133,172)(H,134,173)(H,135,163)(H,136,164)(H,149,150)(H,151,152)(H,153,154)(H,174,175)(H,176,177)(H,178,179)(H,180,181) |
| 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(N)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)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/C114H178N22O59/c1-39(91(159)122-45(7)106(174)175)119-101(169)57-22-18-24-62(108(178)179)136-96(164)44(6)121-102(170)58-23-19-25-63(109(180)181)135-95(163)43(5)120-100(168)56(21-17-20-55(115)107(176)177)132-103(171)59(26-29-71(149)150)129-93(161)41(3)117-98(166)47(9)184-89-77(127-53(15)147)113(189-69(36-141)87(89)194-110-74(124-50(12)144)80(156)79(155)65(32-137)186-110)192-85-68(35-140)188-112(76(82(85)158)126-52(14)146)195-88-70(37-142)190-114(78(128-54(16)148)90(88)185-48(10)99(167)118-42(4)94(162)131-61(105(173)134-58)28-31-73(153)154)191-84-67(34-139)187-111(75(81(84)157)125-51(13)145)193-86-66(33-138)182-38-64(123-49(11)143)83(86)183-46(8)97(165)116-40(2)92(160)130-60(104(172)133-57)27-30-72(151)152/h38-48,55-63,65-70,74-90,110-114,137-142,155-158H,17-37,115H2,1-16H3,(H,116,165)(H,117,166)(H,118,167)(H,119,169)(H,120,168)(H,121,170)(H,122,159)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,161)(H,130,160)(H,131,162)(H,132,171)(H,133,172)(H,134,173)(H,135,163)(H,136,164)(H,149,150)(H,151,152)(H,153,154)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/t39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69?,70?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,110?,111?,112?,113?,114? |
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| SMILES (mnx) | [CH3:1][CH:39]([C:91](=[N:122][CH:45]([CH3:7])[C:106](=[O:174])[OH:175])[OH:159])[N:119]=[C:101]([CH:57]1[CH2:22][CH2:18][CH2:24][CH:62]([C:108](=[O:178])[OH:179])[N:136]=[C:96]([OH:164])[CH:44]([CH3:6])[N:121]=[C:102]([OH:170])[CH:58]2[CH2:23][CH2:19][CH2:25][CH:63]([C:109](=[O:180])[OH:181])[N:135]=[C:95]([OH:163])[CH:43]([CH3:5])[N:120]=[C:100]([OH:168])[CH:56]([CH2:21][CH2:17][CH2:20][CH:55]([C:107](=[O:176])[OH:177])[NH2:115])[N:132]=[C:103]([OH:171])[CH:59]([CH2:26][CH2:29][C:71](=[O:149])[OH:150])[N:129]=[C:93]([OH:161])[CH:41]([CH3:3])[N:117]=[C:98]([OH:166])[CH:47]([CH3:9])[O:184][CH:89]3[CH:77]([N:127]=[C:53]([CH3:15])[OH:147])[CH:113]([O:189][CH:69]([CH2:36][OH:141])[CH:87]3[O:194][CH:110]3[CH:74]([N:124]=[C:50]([CH3:12])[OH:144])[CH:80]([OH:156])[CH:79]([OH:155])[CH:65]([CH2:32][OH:137])[O:186]3)[O:192][CH:85]3[CH:68]([CH2:35][OH:140])[O:188][CH:112]([CH:76]([N:126]=[C:52]([CH3:14])[OH:146])[CH:82]3[OH:158])[O:195][CH:88]3[CH:70]([CH2:37][OH:142])[O:190][CH:114]([CH:78]([N:128]=[C:54]([CH3:16])[OH:148])[CH:90]3[O:185][CH:48]([CH3:10])[C:99]([OH:167])=[N:118][CH:42]([CH3:4])[C:94]([OH:162])=[N:131][CH:61]([CH2:28][CH2:31][C:73](=[O:153])[OH:154])[C:105]([OH:173])=[N:134]2)[O:191][CH:84]2[CH:67]([CH2:34][OH:139])[O:187][CH:111]([CH:75]([N:125]=[C:51]([CH3:13])[OH:145])[CH:81]2[OH:157])[O:193][CH:86]2[CH:66]([CH2:33][OH:138])[O:182][CH:38]=[C:64]([N:123]=[C:49]([CH3:11])[OH:143])[CH:83]2[O:183][CH:46]([CH3:8])[C:97]([OH:165])=[N:116][CH:40]([CH3:2])[C:92]([OH:160])=[N:130][CH:60]([CH2:27][CH2:30][C:72](=[O:151])[OH:152])[C:104]([OH:172])=[N:133]1)[OH:169] |
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