| Properties | Image |
|---|
| MNX_ID | MNXM23362 |
 |
| reference | glycosphingo:HETMWLBUIBMCQO_KAXNGWPRSA_N |
| formula | C82H148N2O38 |
| global charge | 0 |
| mol weight | 1770.062 |
| InChIKey | HETMWLBUIBMCQO-KAXNGWPRSA-N |
| InChI | InChI=1S/C82H148N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-54(94)84-45(46(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-109-77-64(103)62(101)70(52(41-90)115-77)117-78-65(104)63(102)71(53(42-91)116-78)118-79-67(106)73(58(97)49(38-87)111-79)120-81-69(108)75(60(99)51(40-89)113-81)122-82-68(107)74(59(98)50(39-88)114-82)121-80-66(105)72(57(96)48(37-86)112-80)119-76-55(83-44(3)92)61(100)56(95)47(36-85)110-76/h32,34,45-53,55-82,85-91,93,95-108H,4-31,33,35-43H2,1-3H3,(H,83,92)(H,84,94)/b34-32+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77+,78-,79+,80+,81+,82+/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@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H148N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-54(94)84-45(46(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-109-77-64(103)62(101)70(52(41-90)115-77)117-78-65(104)63(102)71(53(42-91)116-78)118-79-67(106)73(58(97)49(38-87)111-79)120-81-69(108)75(60(99)51(40-89)113-81)122-82-68(107)74(59(98)50(39-88)114-82)121-80-66(105)72(57(96)48(37-86)112-80)119-76-55(83-44(3)92)61(100)56(95)47(36-85)110-76/h32,34,45-53,55-82,85-91,93,95-108H,4-31,33,35-43H2,1-3H3,(H,83,92)(H,84,94)/b34-32+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77+,78-,79+,80+,81+,82+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:54](=[N:84][C@@H:45]([CH2:43][O:109][C@H:77]1[C@H:64]([OH:103])[C@@H:62]([OH:101])[C@H:70]([O:117][C@H:78]2[C@H:65]([OH:104])[C@@H:63]([OH:102])[C@@H:71]([O:118][C@@H:79]3[C@H:67]([OH:106])[C@@H:73]([O:120][C@@H:81]4[C@H:69]([OH:108])[C@@H:75]([O:122][C@@H:82]5[C@H:68]([OH:107])[C@@H:74]([O:121][C@@H:80]6[C@H:66]([OH:105])[C@@H:72]([O:119][C@H:76]7[C@H:55]([N:83]=[C:44]([CH3:3])[OH:92])[C@@H:61]([OH:100])[C@@H:56]([OH:95])[C@@H:47]([CH2:36][OH:85])[O:110]7)[C@@H:57]([OH:96])[C@@H:48]([CH2:37][OH:86])[O:112]6)[C@@H:59]([OH:98])[C@@H:50]([CH2:39][OH:88])[O:114]5)[C@@H:60]([OH:99])[C@@H:51]([CH2:40][OH:89])[O:113]4)[C@@H:58]([OH:97])[C@@H:49]([CH2:38][OH:87])[O:111]3)[C@@H:53]([CH2:42][OH:91])[O:116]2)[C@@H:52]([CH2:41][OH:90])[O:115]1)[C@@H:46](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:93])[OH:94] |
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