| Properties | Image |
|---|
| MNX_ID | MNXM166808 |
 |
| reference | metacycM:CPD-18259 |
| formula | C59H93N10O34 |
| global charge | -3 |
| mol weight | 1486.429 |
| InChIKey | OKSGPJHBUGAVNS-SSDDGOQESA-K |
| InChI | InChI=1S/C59H96N10O34/c1-19(48(82)63-21(3)52(86)87)62-51(85)29(12-10-11-28(60)54(90)91)68-35(78)14-13-30(55(92)93)69-49(83)20(2)61-50(84)22(4)95-46-38(66-26(8)76)56(94)97-33(17-72)44(46)102-58-37(65-25(7)75)42(81)43(32(16-71)99-58)101-59-39(67-27(9)77)47(96-23(5)53(88)89)45(34(18-73)100-59)103-57-36(64-24(6)74)41(80)40(79)31(15-70)98-57/h19-23,28-34,36-47,56-59,70-73,79-81,94H,10-18,60H2,1-9H3,(H,61,84)(H,62,85)(H,63,82)(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/p-3/t19-,20+,21-,22-,23-,28-,29+,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56?,57+,58+,59+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)[O-])[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C59H96N10O34/c1-19(48(82)63-21(3)52(86)87)62-51(85)29(12-10-11-28(60)54(90)91)68-35(78)14-13-30(55(92)93)69-49(83)20(2)61-50(84)22(4)95-46-38(66-26(8)76)56(94)97-33(17-72)44(46)102-58-37(65-25(7)75)42(81)43(32(16-71)99-58)101-59-39(67-27(9)77)47(96-23(5)53(88)89)45(34(18-73)100-59)103-57-36(64-24(6)74)41(80)40(79)31(15-70)98-57/h19-23,28-34,36-47,56-59,70-73,79-81,94H,10-18,60H2,1-9H3,(H,61,84)(H,62,85)(H,63,82)(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/t19-,20+,21-,22-,23-,28-,29+,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56?,57+,58+,59+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:19]([C:48](=[N:63][C@H:21]([CH3:3])[C:52](=[O:86])[OH:87])[OH:82])[N:62]=[C:51]([C@H:29]([CH2:12][CH2:10][CH2:11][C@H:28]([C:54](=[O:90])[OH:91])[NH2:60])[N:68]=[C:35]([CH2:14][CH2:13][C@H:30]([C:55](=[O:92])[OH:93])[N:69]=[C:49]([C@H:20]([CH3:2])[N:61]=[C:50]([C@@H:22]([CH3:4])[O:95][C@@H:46]1[C@@H:38]([N:66]=[C:26]([CH3:8])[OH:76])[CH:56]([OH:94])[O:97][C@H:33]([CH2:17][OH:72])[C@H:44]1[O:102][C@H:58]1[C@H:37]([N:65]=[C:25]([CH3:7])[OH:75])[C@@H:42]([OH:81])[C@H:43]([O:101][C@H:59]2[C@H:39]([N:67]=[C:27]([CH3:9])[OH:77])[C@@H:47]([O:96][C@H:23]([CH3:5])[C:53](=[O:88])[OH:89])[C@H:45]([O:103][C@H:57]3[C@H:36]([N:64]=[C:24]([CH3:6])[OH:74])[C@@H:41]([OH:80])[C@H:40]([OH:79])[C@@H:31]([CH2:15][OH:70])[O:98]3)[C@@H:34]([CH2:18][OH:73])[O:100]2)[C@@H:32]([CH2:16][OH:71])[O:99]1)[OH:84])[OH:83])[OH:78])[OH:85] |
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