| Properties | Image |
|---|
| MNX_ID | MNXM88338 |
 |
| reference | metacycM:CPD0-2278 |
| formula | C77H121N15O40 |
| global charge | 0 |
| mol weight | 1896.88 |
| InChIKey | NQXCJQVWBSGGNW-UHFFFAOYSA-N |
| InChI | InChI=1S/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123) |
| SMILES | CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(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(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)C4NC(C)=O)C(O)C3NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123)/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? |
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| SMILES (mnx) | [CH3:1][CH:27]([C:62](=[N:83][CH:31]([CH3:5])[C:72](=[O:118])[OH:119])[OH:108])[N:81]=[C:69]([CH:40]1[CH2:16][CH2:13][CH2:17][CH:43]([C:74](=[O:122])[OH:123])[N:92]=[C:65]([OH:111])[CH:30]([CH3:4])[N:82]=[C:68]([OH:114])[CH:39]([CH2:15][CH2:12][CH2:14][CH:38]([C:73](=[O:120])[OH:121])[NH2:78])[N:90]=[C:70]([OH:116])[CH:41]([CH2:18][CH2:20][C:49](=[O:101])[OH:102])[N:88]=[C:64]([OH:110])[CH:29]([CH3:3])[N:80]=[C:67]([OH:113])[CH:33]([CH3:7])[O:126][CH:61]2[CH:53]([N:87]=[C:37]([CH3:11])[OH:100])[CH:77]([O:129][CH:48]([CH2:25][OH:96])[CH:60]2[O:132][CH:75]2[CH:51]([N:85]=[C:35]([CH3:9])[OH:98])[CH:55]([OH:106])[CH:54]([OH:105])[CH:45]([CH2:22][OH:93])[O:127]2)[O:130][CH:58]2[CH:47]([CH2:24][OH:95])[O:128][CH:76]([CH:52]([N:86]=[C:36]([CH3:10])[OH:99])[CH:56]2[OH:107])[O:131][CH:59]2[CH:46]([CH2:23][OH:94])[O:124][CH:26]=[C:44]([N:84]=[C:34]([CH3:8])[OH:97])[CH:57]2[O:125][CH:32]([CH3:6])[C:66]([OH:112])=[N:79][CH:28]([CH3:2])[C:63]([OH:109])=[N:89][CH:42]([CH2:19][CH2:21][C:50](=[O:103])[OH:104])[C:71]([OH:117])=[N:91]1)[OH:115] |
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