| Properties | Image |
|---|
| MNX_ID | MNXM1103201 |
 |
| reference | glycosphingo:AYGGEVGNZRWSCS_UQPMIDQXSA_M |
| formula | C87H154N3O36 |
| global charge | -1 |
| mol weight | 1818.174 |
| InChIKey | AYGGEVGNZRWSCS-UQPMIDQXSA-M |
| InChI | InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)75(61(49-96)120-82)121-83-73(111)79(68(106)59(47-94)117-83)124-84-72(110)78(67(105)58(46-93)118-84)123-81-64(89-52(4)98)76(66(104)57(45-92)116-81)122-85-74(112)80(69(107)60(48-95)119-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h19-20,39,41,53-61,63-85,91-96,99-101,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b20-19-,41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82+,83-,84+,85-,87-/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](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(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)75(61(49-96)120-82)121-83-73(111)79(68(106)59(47-94)117-83)124-84-72(110)78(67(105)58(46-93)118-84)123-81-64(89-52(4)98)76(66(104)57(45-92)116-81)122-85-74(112)80(69(107)60(48-95)119-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h19-20,39,41,53-61,63-85,91-96,99-101,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/b20-19-,41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82+,83-,84+,85-,87-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:62](=[N:90][C@@H:53]([CH2:50][O:115][C@H:82]1[C@H:71]([OH:109])[C@@H:70]([OH:108])[C@H:75]([O:121][C@H:83]2[C@H:73]([OH:111])[C@@H:79]([O:124][C@@H:84]3[C@H:72]([OH:110])[C@@H:78]([O:123][C@H:81]4[C@H:64]([N:89]=[C:52]([CH3:4])[OH:98])[C@@H:76]([O:122][C@H:85]5[C@H:74]([OH:112])[C@@H:80]([O:126][C@:87]6([C:86](=[O:113])[OH:114])[CH2:43][C@H:55]([OH:100])[C@@H:63]([N:88]=[C:51]([CH3:3])[OH:97])[C@H:77]([C@@H:65]([C@@H:56]([CH2:44][OH:91])[OH:101])[OH:103])[O:125]6)[C@@H:69]([OH:107])[C@@H:60]([CH2:48][OH:95])[O:119]5)[C@@H:66]([OH:104])[C@@H:57]([CH2:45][OH:92])[O:116]4)[C@@H:67]([OH:105])[C@@H:58]([CH2:46][OH:93])[O:118]3)[C@@H:68]([OH:106])[C@@H:59]([CH2:47][OH:94])[O:117]2)[C@@H:61]([CH2:49][OH:96])[O:120]1)[C@@H:54](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:99])[OH:102] |
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