| Properties | Image |
|---|
| MNX_ID | MNXM113743 |
 |
| reference | keggD:D06248 |
| formula | C87H98N18O19 |
| global charge | 0 |
| mol weight | 1699.848 |
| InChIKey | ZBVJFYPGLGEMIN-OYLNGHKZSA-N |
| InChI | InChI=1S/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.O=C(O)C1=CC2=C(C=CC=C2)C(CC2=C3C=CC=CC3=CC(C(=O)O)=C2O)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][CH:34]([CH3:2])[CH2:23][C@@H:46]([C:56](=[N:75][C@@H:45]([CH2:13][CH2:7][CH2:21][NH:69][C:64](=[NH:66])[NH2:67])[C:63]([N:82]1[CH2:22][CH2:8][CH2:14][C@H:52]1[C:62](=[N:72][CH2:31][C:53](=[NH:65])[OH:85])[OH:94])=[O:95])[OH:88])[N:76]=[C:58]([C@@H:48]([CH2:25][C:36]1=[CH:28][NH:70][C:42]2=[CH:11][CH:5]=[CH:3][CH:9]=[C:40]12)[N:78]=[C:57]([C@H:47]([CH2:24][C:35]1=[CH:16][CH:18]=[C:39]([OH:84])[CH:17]=[CH:15]1)[N:77]=[C:61]([C@H:51]([CH2:32][OH:83])[N:81]=[C:59]([C@H:49]([CH2:26][C:37]1=[CH:29][NH:71][C:43]2=[CH:12][CH:6]=[CH:4][CH:10]=[C:41]12)[N:79]=[C:60]([C@H:50]([CH2:27][C:38]1=[CH:30][N:68]=[CH:33][NH:73]1)[N:80]=[C:55]([C@@H:44]1[CH2:19][CH2:20][C:54]([OH:86])=[N:74]1)[OH:87])[OH:92])[OH:91])[OH:93])[OH:89])[OH:90].[CH:96]1=[CH:98][CH:102]=[C:109]2[C:107](=[CH:100]1)[CH:104]=[C:113]([C:117](=[O:121])[OH:122])[C:115]([OH:119])=[C:111]2[CH2:106][C:112]1=[C:116]([OH:120])[C:114]([C:118](=[O:123])[OH:124])=[CH:105][C:108]2=[CH:101][CH:97]=[CH:99][CH:103]=[C:110]21 |
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