| Properties | Image |
|---|
| MNX_ID | MNXM1103217 |
 |
| reference | glycosphingo:QIQZGJQTMAKLII_DPSVQACOSA_L |
| formula | C86H150N4O40 |
| global charge | -2 |
| mol weight | 1880.134 |
| InChIKey | QIQZGJQTMAKLII-DPSVQACOSA-L |
| InChI | InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(105)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-69(112)68(111)72(57(43-95)122-80)124-82-71(114)78(130-86(84(117)118)38-52(102)62(90-60(106)45-97)76(128-86)65(108)54(104)40-92)73(58(44-96)123-82)125-79-63(88-48(4)99)74(66(109)55(41-93)120-79)126-81-70(113)77(67(110)56(42-94)121-81)129-85(83(115)116)37-51(101)61(87-47(3)98)75(127-85)64(107)53(103)39-91/h33,35,49-58,61-82,91-97,100-104,107-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,105)(H,90,106)(H,115,116)(H,117,118)/p-2/b35-33+/t49-,50+,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-,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@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](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)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(105)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-69(112)68(111)72(57(43-95)122-80)124-82-71(114)78(130-86(84(117)118)38-52(102)62(90-60(106)45-97)76(128-86)65(108)54(104)40-92)73(58(44-96)123-82)125-79-63(88-48(4)99)74(66(109)55(41-93)120-79)126-81-70(113)77(67(110)56(42-94)121-81)129-85(83(115)116)37-51(101)61(87-47(3)98)75(127-85)64(107)53(103)39-91/h33,35,49-58,61-82,91-97,100-104,107-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,105)(H,90,106)(H,115,116)(H,117,118)/b35-33+/t49-,50+,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-,85-,86-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:59](=[N:89][C@@H:49]([CH2:46][O:119][C@H:80]1[C@H:69]([OH:112])[C@@H:68]([OH:111])[C@H:72]([O:124][C@H:82]2[C@H:71]([OH:114])[C@@H:78]([O:130][C@:86]3([C:84](=[O:117])[OH:118])[CH2:38][C@H:52]([OH:102])[C@@H:62]([N:90]=[C:60]([CH2:45][OH:97])[OH:106])[C@H:76]([C@@H:65]([C@@H:54]([CH2:40][OH:92])[OH:104])[OH:108])[O:128]3)[C@@H:73]([O:125][C@H:79]3[C@H:63]([N:88]=[C:48]([CH3:4])[OH:99])[C@@H:74]([O:126][C@H:81]4[C@H:70]([OH:113])[C@@H:77]([O:129][C@:85]5([C:83](=[O:115])[OH:116])[CH2:37][C@H:51]([OH:101])[C@@H:61]([N:87]=[C:47]([CH3:3])[OH:98])[C@H:75]([C@@H:64]([C@@H:53]([CH2:39][OH:91])[OH:103])[OH:107])[O:127]5)[C@@H:67]([OH:110])[C@@H:56]([CH2:42][OH:94])[O:121]4)[C@@H:66]([OH:109])[C@@H:55]([CH2:41][OH:93])[O:120]3)[C@@H:58]([CH2:44][OH:96])[O:123]2)[C@@H:57]([CH2:43][OH:95])[O:122]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:100])[OH:105] |
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