| Properties | Image |
|---|
| MNX_ID | MNXM22923 |
 |
| reference | glycosphingo:HIUYQKNADYFKJF_PXUITGKWSA_L |
| formula | C86H150N4O39 |
| global charge | -2 |
| mol weight | 1864.135 |
| InChIKey | HIUYQKNADYFKJF-PXUITGKWSA-L |
| InChI | InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(103)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-72(112)69(109)75(57(43-94)121-80)125-82-73(113)70(110)74(58(44-95)122-82)124-79-63(89-49(5)98)76(126-81-71(111)68(108)65(105)55(41-92)120-81)67(107)59(123-79)46-119-85(83(114)115)38-52(100)62(88-48(4)97)78(128-85)66(106)56(42-93)127-86(84(116)117)39-53(101)61(87-47(3)96)77(129-86)64(104)54(102)40-91/h34,36,50-59,61-82,91-95,99-102,104-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79-,80+,81-,82-,85+,86+/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]3O[C@H](CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(103)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-72(112)69(109)75(57(43-94)121-80)125-82-73(113)70(110)74(58(44-95)122-82)124-79-63(89-49(5)98)76(126-81-71(111)68(108)65(105)55(41-92)120-81)67(107)59(123-79)46-119-85(83(114)115)38-52(100)62(88-48(4)97)78(128-85)66(106)56(42-93)127-86(84(116)117)39-53(101)61(87-47(3)96)77(129-86)64(104)54(102)40-91/h34,36,50-59,61-82,91-95,99-102,104-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,114,115)(H,116,117)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79-,80+,81-,82-,85+,86+/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][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:60](=[N:90][C@@H:50]([CH2:45][O:118][C@H:80]1[C@H:72]([OH:112])[C@@H:69]([OH:109])[C@H:75]([O:125][C@H:82]2[C@H:73]([OH:113])[C@@H:70]([OH:110])[C@@H:74]([O:124][C@H:79]3[C@H:63]([N:89]=[C:49]([CH3:5])[OH:98])[C@@H:76]([O:126][C@H:81]4[C@H:71]([OH:111])[C@@H:68]([OH:108])[C@@H:65]([OH:105])[C@@H:55]([CH2:41][OH:92])[O:120]4)[C@@H:67]([OH:107])[C@@H:59]([CH2:46][O:119][C@:85]4([C:83](=[O:114])[OH:115])[CH2:38][C@H:52]([OH:100])[C@@H:62]([N:88]=[C:48]([CH3:4])[OH:97])[C@H:78]([C@@H:66]([C@@H:56]([CH2:42][OH:93])[O:127][C@:86]5([C:84](=[O:116])[OH:117])[CH2:39][C@H:53]([OH:101])[C@@H:61]([N:87]=[C:47]([CH3:3])[OH:96])[C@H:77]([C@@H:64]([C@@H:54]([CH2:40][OH:91])[OH:102])[OH:104])[O:129]5)[OH:106])[O:128]4)[O:123]3)[C@@H:58]([CH2:44][OH:95])[O:122]2)[C@@H:57]([CH2:43][OH:94])[O:121]1)[C@@H:51](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:99])[OH:103] |
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