| Properties | Image |
|---|
| MNX_ID | MNXM26633 |
 |
| reference | glycosphingo:PKTMUVITBBCWIN_YKXSMMKBSA_M |
| formula | C103H180N5O47 |
| global charge | -1 |
| mol weight | 2240.561 |
| InChIKey | PKTMUVITBBCWIN-YKXSMMKBSA-M |
| InChI | InChI=1S/C103H181N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(123)107-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-140-98-84(134)83(133)90(67(51-115)147-98)151-99-85(135)92(77(127)63(47-111)143-99)152-96-73(105-56(4)118)81(131)88(65(49-113)145-96)149-100-86(136)93(79(129)68(148-100)54-141-95-72(104-55(3)117)80(130)76(126)62(46-110)142-95)153-97-74(106-57(5)119)82(132)89(66(50-114)146-97)150-101-87(137)94(78(128)64(48-112)144-101)155-103(102(138)139)44-60(121)71(108-70(124)52-116)91(154-103)75(125)61(122)45-109/h20-21,40,42,58-68,71-101,109-116,120-122,125-137H,6-19,22-39,41,43-54H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,123)(H,108,124)(H,138,139)/p-1/b21-20-,42-40+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,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-,103-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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](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@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O7)[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/C103H181N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(123)107-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-140-98-84(134)83(133)90(67(51-115)147-98)151-99-85(135)92(77(127)63(47-111)143-99)152-96-73(105-56(4)118)81(131)88(65(49-113)145-96)149-100-86(136)93(79(129)68(148-100)54-141-95-72(104-55(3)117)80(130)76(126)62(46-110)142-95)153-97-74(106-57(5)119)82(132)89(66(50-114)146-97)150-101-87(137)94(78(128)64(48-112)144-101)155-103(102(138)139)44-60(121)71(108-70(124)52-116)91(154-103)75(125)61(122)45-109/h20-21,40,42,58-68,71-101,109-116,120-122,125-137H,6-19,22-39,41,43-54H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,123)(H,108,124)(H,138,139)/b21-20-,42-40+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,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-,103-/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][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:69](=[N:107][C@@H:58]([CH2:53][O:140][C@H:98]1[C@H:84]([OH:134])[C@@H:83]([OH:133])[C@H:90]([O:151][C@H:99]2[C@H:85]([OH:135])[C@@H:92]([O:152][C@H:96]3[C@H:73]([N:105]=[C:56]([CH3:4])[OH:118])[C@@H:81]([OH:131])[C@H:88]([O:149][C@H:100]4[C@H:86]([OH:136])[C@@H:93]([O:153][C@H:97]5[C@H:74]([N:106]=[C:57]([CH3:5])[OH:119])[C@@H:82]([OH:132])[C@H:89]([O:150][C@H:101]6[C@H:87]([OH:137])[C@@H:94]([O:155][C@:103]7([C:102](=[O:138])[OH:139])[CH2:44][C@H:60]([OH:121])[C@@H:71]([N:108]=[C:70]([CH2:52][OH:116])[OH:124])[C@H:91]([C@@H:75]([C@@H:61]([CH2:45][OH:109])[OH:122])[OH:125])[O:154]7)[C@@H:78]([OH:128])[C@@H:64]([CH2:48][OH:112])[O:144]6)[C@@H:66]([CH2:50][OH:114])[O:146]5)[C@@H:79]([OH:129])[C@@H:68]([CH2:54][O:141][C@H:95]5[C@H:72]([N:104]=[C:55]([CH3:3])[OH:117])[C@@H:80]([OH:130])[C@H:76]([OH:126])[C@@H:62]([CH2:46][OH:110])[O:142]5)[O:148]4)[C@@H:65]([CH2:49][OH:113])[O:145]3)[C@@H:77]([OH:127])[C@@H:63]([CH2:47][OH:111])[O:143]2)[C@@H:67]([CH2:51][OH:115])[O:147]1)[C@@H:59](/[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:123] |
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