| Properties | Image |
|---|
| MNX_ID | MNXM28679 |
 |
| reference | glycosphingo:QLDJWEVHAVSHFI_LRGDQPBTSA_N |
| formula | C102H180N4O48 |
| global charge | 0 |
| mol weight | 2230.542 |
| InChIKey | QLDJWEVHAVSHFI-LRGDQPBTSA-N |
| InChI | InChI=1S/C102H180N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(119)106-55(56(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-137-97-83(133)80(130)90(64(49-114)146-97)151-101-84(134)91(72(122)59(44-109)142-101)152-95-69(105-54(5)117)77(127)89(63(48-113)145-95)150-102-86(136)93(153-96-68(104-53(4)116)76(126)88(62(47-112)144-96)148-98-81(131)78(128)70(120)57(42-107)139-98)74(124)65(147-102)51-138-94-67(103-52(3)115)75(125)87(61(46-111)143-94)149-100-85(135)92(73(123)60(45-110)141-100)154-99-82(132)79(129)71(121)58(43-108)140-99/h20-21,38,40,55-65,67-102,107-114,118,120-136H,6-19,22-37,39,41-51H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b21-20-,40-38+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,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-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C102H180N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(119)106-55(56(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-137-97-83(133)80(130)90(64(49-114)146-97)151-101-84(134)91(72(122)59(44-109)142-101)152-95-69(105-54(5)117)77(127)89(63(48-113)145-95)150-102-86(136)93(153-96-68(104-53(4)116)76(126)88(62(47-112)144-96)148-98-81(131)78(128)70(120)57(42-107)139-98)74(124)65(147-102)51-138-94-67(103-52(3)115)75(125)87(61(46-111)143-94)149-100-85(135)92(73(123)60(45-110)141-100)154-99-82(132)79(129)71(121)58(43-108)140-99/h20-21,38,40,55-65,67-102,107-114,118,120-136H,6-19,22-37,39,41-51H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b21-20-,40-38+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:66](=[N:106][C@@H:55]([CH2:50][O:137][C@H:97]1[C@H:83]([OH:133])[C@@H:80]([OH:130])[C@H:90]([O:151][C@H:101]2[C@H:84]([OH:134])[C@@H:91]([O:152][C@H:95]3[C@H:69]([N:105]=[C:54]([CH3:5])[OH:117])[C@@H:77]([OH:127])[C@H:89]([O:150][C@H:102]4[C@H:86]([OH:136])[C@@H:93]([O:153][C@H:96]5[C@H:68]([N:104]=[C:53]([CH3:4])[OH:116])[C@@H:76]([OH:126])[C@H:88]([O:148][C@H:98]6[C@H:81]([OH:131])[C@@H:78]([OH:128])[C@@H:70]([OH:120])[C@@H:57]([CH2:42][OH:107])[O:139]6)[C@@H:62]([CH2:47][OH:112])[O:144]5)[C@@H:74]([OH:124])[C@@H:65]([CH2:51][O:138][C@H:94]5[C@H:67]([N:103]=[C:52]([CH3:3])[OH:115])[C@@H:75]([OH:125])[C@H:87]([O:149][C@H:100]6[C@H:85]([OH:135])[C@@H:92]([O:154][C@@H:99]7[C@H:82]([OH:132])[C@@H:79]([OH:129])[C@@H:71]([OH:121])[C@@H:58]([CH2:43][OH:108])[O:140]7)[C@@H:73]([OH:123])[C@@H:60]([CH2:45][OH:110])[O:141]6)[C@@H:61]([CH2:46][OH:111])[O:143]5)[O:147]4)[C@@H:63]([CH2:48][OH:113])[O:145]3)[C@@H:72]([OH:122])[C@@H:59]([CH2:44][OH:109])[O:142]2)[C@@H:64]([CH2:49][OH:114])[O:146]1)[C@@H:56](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:118])[OH:119] |
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