| Properties | Image |
|---|
| MNX_ID | MNXM1102860 |
 |
| reference | glycosphingo:PFFLLVFZJGBAPZ_GZXQAPASSA_M |
| formula | C85H150N3O37 |
| global charge | -1 |
| mol weight | 1806.119 |
| InChIKey | PFFLLVFZJGBAPZ-GZXQAPASSA-M |
| InChI | InChI=1S/C85H151N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(100)87-50(51(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-114-80-69(108)67(106)73(57(45-93)118-80)120-81-70(109)68(107)74(58(46-94)119-81)121-82-71(110)77(65(104)55(43-91)116-82)123-79-62(86-49(3)96)75(64(103)54(42-90)115-79)122-83-72(111)78(66(105)56(44-92)117-83)125-85(84(112)113)40-52(98)61(88-60(101)47-95)76(124-85)63(102)53(99)41-89/h18-19,36,38,50-58,61-83,89-95,97-99,102-111H,4-17,20-35,37,39-48H2,1-3H3,(H,86,96)(H,87,100)(H,88,101)(H,112,113)/p-1/b19-18-,38-36+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78-,79-,80+,81-,82+,83-,85-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H151N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(100)87-50(51(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-114-80-69(108)67(106)73(57(45-93)118-80)120-81-70(109)68(107)74(58(46-94)119-81)121-82-71(110)77(65(104)55(43-91)116-82)123-79-62(86-49(3)96)75(64(103)54(42-90)115-79)122-83-72(111)78(66(105)56(44-92)117-83)125-85(84(112)113)40-52(98)61(88-60(101)47-95)76(124-85)63(102)53(99)41-89/h18-19,36,38,50-58,61-83,89-95,97-99,102-111H,4-17,20-35,37,39-48H2,1-3H3,(H,86,96)(H,87,100)(H,88,101)(H,112,113)/b19-18-,38-36+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78-,79-,80+,81-,82+,83-,85-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:59](=[N:87][C@@H:50]([CH2:48][O:114][C@H:80]1[C@H:69]([OH:108])[C@@H:67]([OH:106])[C@H:73]([O:120][C@H:81]2[C@H:70]([OH:109])[C@@H:68]([OH:107])[C@@H:74]([O:121][C@@H:82]3[C@H:71]([OH:110])[C@@H:77]([O:123][C@H:79]4[C@H:62]([N:86]=[C:49]([CH3:3])[OH:96])[C@@H:75]([O:122][C@H:83]5[C@H:72]([OH:111])[C@@H:78]([O:125][C@:85]6([C:84](=[O:112])[OH:113])[CH2:40][C@H:52]([OH:98])[C@@H:61]([N:88]=[C:60]([CH2:47][OH:95])[OH:101])[C@H:76]([C@@H:63]([C@@H:53]([CH2:41][OH:89])[OH:99])[OH:102])[O:124]6)[C@@H:66]([OH:105])[C@@H:56]([CH2:44][OH:92])[O:117]5)[C@@H:64]([OH:103])[C@@H:54]([CH2:42][OH:90])[O:115]4)[C@@H:65]([OH:104])[C@@H:55]([CH2:43][OH:91])[O:116]3)[C@@H:58]([CH2:46][OH:94])[O:119]2)[C@@H:57]([CH2:45][OH:93])[O:118]1)[C@@H:51](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:97])[OH:100] |
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