| Properties | Image |
|---|
| MNX_ID | MNXM1108421 |
 |
| reference | chebi:8309 |
| formula | C56H98N16O13 |
| global charge | 0 |
| mol weight | 1203.499 |
| InChIKey | WQVJHHACXVLGBL-GOVYWFKWSA-N |
| InChI | InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 |
| SMILES | CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][C@@H:32]([CH3:4])[CH2:13][CH2:11][CH2:12][CH2:16][C:44](=[N:63][C@@H:36]([CH2:17][CH2:23][NH2:57])[C:51](=[N:72][C@@H:46]([C@@H:34]([CH3:6])[OH:74])[C:56](=[N:68][C@@H:39]([CH2:20][CH2:26][NH2:60])[C:48](=[N:67][C@H:41]1[CH2:22][CH2:28][N:62]=[C:55]([OH:84])[C@H:45]([C@@H:33]([CH3:5])[OH:73])[N:71]=[C:52]([OH:81])[C@H:40]([CH2:21][CH2:27][NH2:61])[N:65]=[C:47]([OH:76])[C@H:37]([CH2:18][CH2:24][NH2:58])[N:66]=[C:53]([OH:82])[C@H:42]([CH2:29][CH:31]([CH3:2])[CH3:3])[N:69]=[C:54]([OH:83])[C@@H:43]([CH2:30][C:35]2=[CH:14][CH:9]=[CH:8][CH:10]=[CH:15]2)[N:70]=[C:49]([OH:78])[C@H:38]([CH2:19][CH2:25][NH2:59])[N:64]=[C:50]1[OH:79])[OH:77])[OH:85])[OH:80])[OH:75] |
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