| Properties | Image |
|---|
| MNX_ID | MNXM23353 |
 |
| reference | glycosphingo:NMDHMNXXUZLVKE_XLCVLIHPSA_N |
| formula | C68H123N3O28 |
| global charge | 0 |
| mol weight | 1430.725 |
| InChIKey | NMDHMNXXUZLVKE-XLCVLIHPSA-N |
| InChI | InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-58(88)56(86)61(46(36-75)94-66)97-68-59(89)63(62(47(37-76)95-68)98-64-49(69-39(3)77)53(83)51(81)43(33-72)91-64)99-65-50(70-40(4)78)54(84)60(45(35-74)93-65)96-67-57(87)55(85)52(82)44(34-73)92-67/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43+,44+,45+,46+,47+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67-,68-/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]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-58(88)56(86)61(46(36-75)94-66)97-68-59(89)63(62(47(37-76)95-68)98-64-49(69-39(3)77)53(83)51(81)43(33-72)91-64)99-65-50(70-40(4)78)54(84)60(45(35-74)93-65)96-67-57(87)55(85)52(82)44(34-73)92-67/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43+,44+,45+,46+,47+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67-,68-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:42]([C@H:41]([CH2:38][O:90][C@H:66]1[C@H:58]([OH:88])[C@@H:56]([OH:86])[C@H:61]([O:97][C@H:68]2[C@H:59]([OH:89])[C@@H:63]([O:99][C@H:65]3[C@H:50]([N:70]=[C:40]([CH3:4])[OH:78])[C@@H:54]([OH:84])[C@H:60]([O:96][C@H:67]4[C@H:57]([OH:87])[C@@H:55]([OH:85])[C@@H:52]([OH:82])[C@@H:44]([CH2:34][OH:73])[O:92]4)[C@@H:45]([CH2:35][OH:74])[O:93]3)[C@@H:62]([O:98][C@H:64]3[C@H:49]([N:69]=[C:39]([CH3:3])[OH:77])[C@@H:53]([OH:83])[C@@H:51]([OH:81])[C@@H:43]([CH2:33][OH:72])[O:91]3)[C@@H:47]([CH2:37][OH:76])[O:95]2)[C@@H:46]([CH2:36][OH:75])[O:94]1)[N:71]=[C:48]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:80])[OH:79] |
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