| Properties | Image |
|---|
| MNX_ID | MNXM24521 |
 |
| reference | glycosphingo:KEMANFDTAXFIEF_UICUEWFGSA_N |
| formula | C104H186N4O48 |
| global charge | 0 |
| mol weight | 2260.612 |
| InChIKey | KEMANFDTAXFIEF-UICUEWFGSA-N |
| InChI | InChI=1S/C104H186N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(121)108-57(58(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-139-99-85(135)82(132)92(66(51-116)148-99)153-103-86(136)93(74(124)61(46-111)144-103)154-97-71(107-56(5)119)79(129)91(65(50-115)147-97)152-104-88(138)95(155-98-70(106-55(4)118)78(128)90(64(49-114)146-98)150-100-83(133)80(130)72(122)59(44-109)141-100)76(126)67(149-104)53-140-96-69(105-54(3)117)77(127)89(63(48-113)145-96)151-102-87(137)94(75(125)62(47-112)143-102)156-101-84(134)81(131)73(123)60(45-110)142-101/h40,42,57-67,69-104,109-116,120,122-138H,6-39,41,43-53H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b42-40+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96+,97-,98-,99+,100-,101+,102-,103-,104-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H186N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(121)108-57(58(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-139-99-85(135)82(132)92(66(51-116)148-99)153-103-86(136)93(74(124)61(46-111)144-103)154-97-71(107-56(5)119)79(129)91(65(50-115)147-97)152-104-88(138)95(155-98-70(106-55(4)118)78(128)90(64(49-114)146-98)150-100-83(133)80(130)72(122)59(44-109)141-100)76(126)67(149-104)53-140-96-69(105-54(3)117)77(127)89(63(48-113)145-96)151-102-87(137)94(75(125)62(47-112)143-102)156-101-84(134)81(131)73(123)60(45-110)142-101/h40,42,57-67,69-104,109-116,120,122-138H,6-39,41,43-53H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b42-40+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96+,97-,98-,99+,100-,101+,102-,103-,104-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:68](=[N:108][C@@H:57]([CH2:52][O:139][C@H:99]1[C@H:85]([OH:135])[C@@H:82]([OH:132])[C@H:92]([O:153][C@H:103]2[C@H:86]([OH:136])[C@@H:93]([O:154][C@H:97]3[C@H:71]([N:107]=[C:56]([CH3:5])[OH:119])[C@@H:79]([OH:129])[C@H:91]([O:152][C@H:104]4[C@H:88]([OH:138])[C@@H:95]([O:155][C@H:98]5[C@H:70]([N:106]=[C:55]([CH3:4])[OH:118])[C@@H:78]([OH:128])[C@H:90]([O:150][C@H:100]6[C@H:83]([OH:133])[C@@H:80]([OH:130])[C@@H:72]([OH:122])[C@@H:59]([CH2:44][OH:109])[O:141]6)[C@@H:64]([CH2:49][OH:114])[O:146]5)[C@@H:76]([OH:126])[C@@H:67]([CH2:53][O:140][C@H:96]5[C@H:69]([N:105]=[C:54]([CH3:3])[OH:117])[C@@H:77]([OH:127])[C@H:89]([O:151][C@H:102]6[C@H:87]([OH:137])[C@@H:94]([O:156][C@@H:101]7[C@H:84]([OH:134])[C@@H:81]([OH:131])[C@@H:73]([OH:123])[C@@H:60]([CH2:45][OH:110])[O:142]7)[C@@H:75]([OH:125])[C@@H:62]([CH2:47][OH:112])[O:143]6)[C@@H:63]([CH2:48][OH:113])[O:145]5)[O:149]4)[C@@H:65]([CH2:50][OH:115])[O:147]3)[C@@H:74]([OH:124])[C@@H:61]([CH2:46][OH:111])[O:144]2)[C@@H:66]([CH2:51][OH:116])[O:148]1)[C@@H:58](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:120])[OH:121] |
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