| Properties | Image |
|---|
| MNX_ID | MNXM525135 |
 |
| reference | slm:000486726 |
| formula | C81H134N5O47 |
| global charge | -3 |
| mol weight | 1929.951 |
| InChIKey | UXLUREGXCRKPHM-RXNJRRKWSA-K |
| InChI | InChI=1S/C81H137N5O47/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-39(98)38(86-50(104)21-8-2)33-120-73-61(111)60(110)64(48(31-92)123-73)125-75-63(113)71(133-81(78(118)119)25-41(100)52(83-35(4)95)68(130-81)56(106)44(103)27-88)65(49(32-93)124-75)126-72-54(85-37(6)97)66(57(107)45(28-89)121-72)127-74-62(112)70(58(108)46(29-90)122-74)132-80(77(116)117)24-42(101)53(84-36(5)96)69(131-80)59(109)47(30-91)128-79(76(114)115)23-40(99)51(82-34(3)94)67(129-79)55(105)43(102)26-87/h20,22,38-49,51-75,87-93,98-103,105-113H,7-19,21,23-33H2,1-6H3,(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,104)(H,114,115)(H,116,117)(H,118,119)/p-3/b22-20+/t38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,51+,52+,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70-,71+,72-,73+,74-,75-,79+,80-,81-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCC |
MNX internals
| InChI (mnx) | InChI=1/C81H137N5O47/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-39(98)38(86-50(104)21-8-2)33-120-73-61(111)60(110)64(48(31-92)123-73)125-75-63(113)71(133-81(78(118)119)25-41(100)52(83-35(4)95)68(130-81)56(106)44(103)27-88)65(49(32-93)124-75)126-72-54(85-37(6)97)66(57(107)45(28-89)121-72)127-74-62(112)70(58(108)46(29-90)122-74)132-80(77(116)117)24-42(101)53(84-36(5)96)69(131-80)59(109)47(30-91)128-79(76(114)115)23-40(99)51(82-34(3)94)67(129-79)55(105)43(102)26-87/h20,22,38-49,51-75,87-93,98-103,105-113H,7-19,21,23-33H2,1-6H3,(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,104)(H,114,115)(H,116,117)(H,118,119)/b22-20+/t38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,51+,52+,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70-,71+,72-,73+,74-,75-,79+,80-,81-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]/[CH:20]=[CH:22]/[C@H:39]([C@H:38]([CH2:33][O:120][C@H:73]1[C@H:61]([OH:111])[C@@H:60]([OH:110])[C@H:64]([O:125][C@H:75]2[C@H:63]([OH:113])[C@@H:71]([O:133][C@:81]3([C:78](=[O:118])[OH:119])[CH2:25][C@H:41]([OH:100])[C@@H:52]([N:83]=[C:35]([CH3:4])[OH:95])[C@H:68]([C@@H:56]([C@@H:44]([CH2:27][OH:88])[OH:103])[OH:106])[O:130]3)[C@@H:65]([O:126][C@H:72]3[C@H:54]([N:85]=[C:37]([CH3:6])[OH:97])[C@@H:66]([O:127][C@H:74]4[C@H:62]([OH:112])[C@@H:70]([O:132][C@:80]5([C:77](=[O:116])[OH:117])[CH2:24][C@H:42]([OH:101])[C@@H:53]([N:84]=[C:36]([CH3:5])[OH:96])[C@H:69]([C@@H:59]([C@@H:47]([CH2:30][OH:91])[O:128][C@:79]6([C:76](=[O:114])[OH:115])[CH2:23][C@H:40]([OH:99])[C@@H:51]([N:82]=[C:34]([CH3:3])[OH:94])[C@H:67]([C@@H:55]([C@@H:43]([CH2:26][OH:87])[OH:102])[OH:105])[O:129]6)[OH:109])[O:131]5)[C@@H:58]([OH:108])[C@@H:46]([CH2:29][OH:90])[O:122]4)[C@@H:57]([OH:107])[C@@H:45]([CH2:28][OH:89])[O:121]3)[C@@H:49]([CH2:32][OH:93])[O:124]2)[C@@H:48]([CH2:31][OH:92])[O:123]1)[N:86]=[C:50]([CH2:21][CH2:8][CH3:2])[OH:104])[OH:98] |
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