| Properties | Image |
|---|
| MNX_ID | MNXM107164 |
 |
| reference | keggD:D00990 |
| formula | C68H89N17O16 |
| global charge | 0 |
| mol weight | 1400.563 |
| InChIKey | FSBTYDWUUWLHBD-UHFFFAOYSA-N |
| InChI | InChI=1S/C66H83N17O13.C2H4O2.H2O/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4;/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4);1H2 |
| SMILES | CC(=O)O.CC(C)CC(NC(=O)C(CC1=CC2=C(C=CC=C2)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O.O |
MNX internals
| InChI (mnx) | InChI=1/C66H83N17O13.C2H4O2.H2O/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4;/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4);1H2/t46?,47?,48?,49?,50?,51?,52?,53?,54?;; |
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| SMILES (mnx) | [CH3:1][CH:36]([CH3:2])[CH2:25][CH:48]([C:58](=[N:76][CH:47]([CH2:13][CH2:7][CH2:23][NH:71][C:66](=[NH:68])[NH2:69])[C:65]([N:83]1[CH2:24][CH2:8][CH2:14][CH:54]1[C:64](=[N:73][CH2:33][C:55](=[NH:67])[OH:86])[OH:95])=[O:96])[OH:89])[N:77]=[C:60]([CH:50]([CH2:28][C:38]1=[CH:26][C:40]2=[CH:10][CH:4]=[CH:3][CH:9]=[C:39]2[CH:18]=[CH:15]1)[N:78]=[C:59]([CH:49]([CH2:27][C:37]1=[CH:17][CH:20]=[C:43]([OH:85])[CH:19]=[CH:16]1)[N:79]=[C:63]([CH:53]([CH2:34][OH:84])[N:82]=[C:61]([CH:51]([CH2:29][C:41]1=[CH:31][NH:72][C:45]2=[CH:12][CH:6]=[CH:5][CH:11]=[C:44]12)[N:80]=[C:62]([CH:52]([CH2:30][C:42]1=[CH:32][N:70]=[CH:35][NH:74]1)[N:81]=[C:57]([CH:46]1[CH2:21][CH2:22][C:56]([OH:87])=[N:75]1)[OH:88])[OH:93])[OH:92])[OH:94])[OH:90])[OH:91].[CH3:97][C:98](=[O:99])[OH:100].[OH2:101] |
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