| Properties | Image |
|---|
| MNX_ID | MNXM1190286 |
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| reference | envipathM:...9fb24c94a597 |
| formula | C60H73N27O16S4 |
| global charge | -4 |
| mol weight | 1556.685 |
| InChIKey | XCOOGQJWOJCAED-QKERKZKXSA-J |
| InChI | InChI=1S/C60H77N27O16S4/c1-6-87(15-16-88)28-39(89)27-69-56-76-57(70-35-7-11-37(12-8-35)83-85-48-44(106(98,99)100)19-33-17-40(104(92,93)94)21-42(46(33)50(48)90)72-59-78-52(65-23-29(2)61)74-53(79-59)66-24-30(3)62)82-58(77-56)71-36-9-13-38(14-10-36)84-86-49-45(107(101,102)103)20-34-18-41(105(95,96)97)22-43(47(34)51(49)91)73-60-80-54(67-25-31(4)63)75-55(81-60)68-26-32(5)64/h7-14,17-22,29-32,39,88-91H,6,15-16,23-28,61-64H2,1-5H3,(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H3,65,66,72,74,78,79)(H3,67,68,73,75,80,81)(H3,69,70,71,76,77,82)/p-4/b85-83+,86-84+ |
| SMILES | CCN(CCO)CC(O)CNC1=NC(NC2=CC=C(/N=N/C3=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])C=C(NC5=NC(NCC(C)N)=NC(NCC(C)N)=N5)C4=C3O)C=C2)=NC(NC2=CC=C(/N=N/C3=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])C=C(NC5=NC(NCC(C)N)=NC(NCC(C)N)=N5)C4=C3O)C=C2)=N1 |
MNX internals
| InChI (mnx) | InChI=1/C60H77N27O16S4/c1-6-87(15-16-88)28-39(89)27-69-56-76-57(70-35-7-11-37(12-8-35)83-85-48-44(106(98,99)100)19-33-17-40(104(92,93)94)21-42(46(33)50(48)90)72-59-78-52(65-23-29(2)61)74-53(79-59)66-24-30(3)62)82-58(77-56)71-36-9-13-38(14-10-36)84-86-49-45(107(101,102)103)20-34-18-41(105(95,96)97)22-43(47(34)51(49)91)73-60-80-54(67-25-31(4)63)75-55(81-60)68-26-32(5)64/h7-14,17-22,29-32,39,88-91H,6,15-16,23-28,61-64H2,1-5H3,(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H3,65,66,72,74,78,79)(H3,67,68,73,75,80,81)(H3,69,70,71,76,77,82)/b85-83+,86-84+/t29?,30?,31?,32?,39? |
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| SMILES (mnx) | [CH3:1][CH2:6][N:87]([CH2:15][CH2:16][OH:88])[CH2:28][CH:39]([CH2:27][N:69]=[C:56]1[N:76]=[C:57]([NH:70][C:35]2=[CH:8][CH:12]=[C:37](/[N:83]=[N:85]/[C:48]3=[C:50]([OH:90])[C:46]4=[C:42]([N:72]=[C:59]5[NH:78][C:52](=[N:65][CH2:23][CH:29]([CH3:2])[NH2:61])[NH:74][C:53](=[N:66][CH2:24][CH:30]([CH3:3])[NH2:62])[NH:79]5)[CH:21]=[C:40]([S:104]([OH:92])(=[O:93])=[O:94])[CH:17]=[C:33]4[CH:19]=[C:44]3[S:106]([OH:98])(=[O:99])=[O:100])[CH:11]=[CH:7]2)[NH:82][C:58]([NH:71][C:36]2=[CH:10][CH:14]=[C:38](/[N:84]=[N:86]/[C:49]3=[C:51]([OH:91])[C:47]4=[C:43]([N:73]=[C:60]5[NH:80][C:54](=[N:67][CH2:25][CH:31]([CH3:4])[NH2:63])[NH:75][C:55](=[N:68][CH2:26][CH:32]([CH3:5])[NH2:64])[NH:81]5)[CH:22]=[C:41]([S:105]([OH:95])(=[O:96])=[O:97])[CH:18]=[C:34]4[CH:20]=[C:45]3[S:107]([OH:101])(=[O:102])=[O:103])[CH:13]=[CH:9]2)=[N:77]1)[OH:89] |
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