| Properties | Image |
|---|
| MNX_ID | MNXM27711 |
 |
| reference | glycosphingo:PDCMULZWNKCOSN_LYOLRHMISA_N |
| formula | C98H176N4O43 |
| global charge | 0 |
| mol weight | 2098.471 |
| InChIKey | PDCMULZWNKCOSN-LYOLRHMISA-N |
| InChI | InChI=1S/C98H176N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)102-56(57(114)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-130-94-80(126)78(124)87(65(51-110)138-94)142-98-83(129)90(73(119)61(47-106)134-98)145-93-69(101-55(5)113)76(122)86(64(50-109)137-93)141-97-82(128)89(72(118)60(46-105)133-97)144-92-68(100-54(4)112)75(121)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(3)111)74(120)84(62(48-107)135-91)139-95-79(125)77(123)70(116)58(44-103)131-95/h40,42,56-65,67-98,103-110,114,116-129H,6-39,41,43-52H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b42-40+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-/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](O[C@@H]3O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H176N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)102-56(57(114)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-130-94-80(126)78(124)87(65(51-110)138-94)142-98-83(129)90(73(119)61(47-106)134-98)145-93-69(101-55(5)113)76(122)86(64(50-109)137-93)141-97-82(128)89(72(118)60(46-105)133-97)144-92-68(100-54(4)112)75(121)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(3)111)74(120)84(62(48-107)135-91)139-95-79(125)77(123)70(116)58(44-103)131-95/h40,42,56-65,67-98,103-110,114,116-129H,6-39,41,43-52H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b42-40+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-/m0/s1 |
 |
| 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][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:66](=[N:102][C@@H:56]([CH2:52][O:130][C@H:94]1[C@H:80]([OH:126])[C@@H:78]([OH:124])[C@H:87]([O:142][C@H:98]2[C@H:83]([OH:129])[C@@H:90]([O:145][C@H:93]3[C@H:69]([N:101]=[C:55]([CH3:5])[OH:113])[C@@H:76]([OH:122])[C@H:86]([O:141][C@H:97]4[C@H:82]([OH:128])[C@@H:89]([O:144][C@H:92]5[C@H:68]([N:100]=[C:54]([CH3:4])[OH:112])[C@@H:75]([OH:121])[C@H:85]([O:140][C@H:96]6[C@H:81]([OH:127])[C@@H:88]([O:143][C@H:91]7[C@H:67]([N:99]=[C:53]([CH3:3])[OH:111])[C@@H:74]([OH:120])[C@H:84]([O:139][C@H:95]8[C@H:79]([OH:125])[C@@H:77]([OH:123])[C@@H:70]([OH:116])[C@@H:58]([CH2:44][OH:103])[O:131]8)[C@@H:62]([CH2:48][OH:107])[O:135]7)[C@@H:71]([OH:117])[C@@H:59]([CH2:45][OH:104])[O:132]6)[C@@H:63]([CH2:49][OH:108])[O:136]5)[C@@H:72]([OH:118])[C@@H:60]([CH2:46][OH:105])[O:133]4)[C@@H:64]([CH2:50][OH:109])[O:137]3)[C@@H:73]([OH:119])[C@@H:61]([CH2:47][OH:106])[O:134]2)[C@@H:65]([CH2:51][OH:110])[O:138]1)[C@@H:57](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:114])[OH:115] |
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