| Properties | Image |
|---|
| MNX_ID | MNXM727040 |
 |
| reference | metacycM:CPD-12098 |
| formula | C56H91N18O21 |
| global charge | 1 |
| mol weight | 1352.449 |
| InChIKey | XXKMKYGWXRCAHF-UMOUNTSTSA-O |
| InChI | InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/p+1/t29?,30?,33-,34-,35-,36-,37-,38-,39?,40-,41-,43-,44-/m0/s1 |
| SMILES | CC(O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@@H]2CCN=C(C(CC3=CC=C(O)C=C3)NC(=O)CC[C@H]([NH3+])C(=O)[O-])N2)CCCCNC(=O)[C@H](C(C)O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/t29?,30?,33-,34-,35-,36-,37-,38-,39?,40-,41-,43-,44-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:29]([C@H:43]1[C:53]([OH:90])=[N:61][CH2:19][CH2:4][CH2:3][CH2:8][C@H:34]([N:65]=[C:47]([C@H:36]([CH2:10][CH2:6][CH2:22][N:73]([CH:27]=[O:77])[OH:94])[N:68]=[C:52]([C@H:40]([CH2:25][OH:75])[N:69]=[C:48]([C@H:35]([CH2:9][CH2:5][CH2:20][NH:62][C:56](=[NH:58])[NH2:59])[N:67]=[C:51]([C@H:41]([CH2:26][OH:76])[N:70]=[C:49]([C@@H:38]2[CH2:18][CH2:21][N:60]=[C:45]([CH:39]([CH2:24][C:31]3=[CH:13][CH:15]=[C:32]([OH:81])[CH:14]=[CH:12]3)[N:63]=[C:42]([CH2:17][CH2:16][C@@H:33]([C:55](=[O:92])[OH:93])[NH2:57])[OH:82])[NH:64]2)[OH:86])[OH:88])[OH:85])[OH:89])[OH:84])[C:46]([OH:83])=[N:66][C@@H:37]([CH2:11][CH2:7][CH2:23][N:74]([CH:28]=[O:78])[OH:95])[C:50]([OH:87])=[N:71][C@@H:44]([CH:30]([CH3:2])[OH:80])[C:54]([OH:91])=[N:72]1)[OH:79] |
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