| Properties | Image |
|---|
| MNX_ID | MNXM48963 |
 |
| reference | keggD:D08902 |
| formula | C61H109N17O13 |
| global charge | 0 |
| mol weight | 1288.649 |
| InChIKey | LTDMAMSELCSERL-XCQJOGLYSA-N |
| InChI | InChI=1S/C59H105N17O11.C2H4O2/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63;1-2(3)4/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67);1H3,(H,3,4)/t39-,40-,41-,42-,43-,44-,45-,46-,47-;/m1./s1 |
| SMILES | CC(=O)O.CCCC[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)NCC(=O)N[C@H](CC1=CC=C(O)C=C1)C(N)=O |
MNX internals
| InChI (mnx) | InChI=1/C59H105N17O11.C2H4O2/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63;1-2(3)4/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67);1H3,(H,3,4)/t39-,40-,41-,42-,43-,44-,45-,46-,47-;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:13][CH2:22][C@H:40]([C:51](=[N:68][CH2:36][C:48](=[N:69][C@H:47]([CH2:35][C:37]1=[CH:30][CH:32]=[C:38]([OH:77])[CH:31]=[CH:29]1)[C:49](=[NH:61])[OH:79])[OH:78])[OH:81])[N:71]=[C:53]([C@@H:42]([CH2:24][CH2:15][CH2:9][CH3:3])[N:73]=[C:55]([C@@H:44]([CH2:26][CH2:17][CH2:11][CH3:5])[N:75]=[C:57]([C@@H:46]([CH2:28][CH2:20][CH2:34][NH:67][C:59](=[NH:64])[NH2:65])[N:76]=[C:56]([C@@H:45]([CH2:27][CH2:18][CH2:12][CH3:6])[N:74]=[C:54]([C@@H:43]([CH2:25][CH2:16][CH2:10][CH3:4])[N:72]=[C:52]([C@@H:41]([CH2:23][CH2:14][CH2:8][CH3:2])[N:70]=[C:50]([C@@H:39]([CH2:21][CH2:19][CH2:33][NH:66][C:58](=[NH:62])[NH2:63])[NH2:60])[OH:80])[OH:82])[OH:84])[OH:86])[OH:87])[OH:85])[OH:83].[CH3:88][C:89](=[O:90])[OH:91] |
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