| Properties | Image |
|---|
| MNX_ID | MNXM1102428 |
 |
| reference | glycosphingo:LNCWZKUAJDHNTG_UEOVPOJASA_L |
| formula | C84H146N4O40 |
| global charge | -2 |
| mol weight | 1852.08 |
| InChIKey | LNCWZKUAJDHNTG-UEOVPOJASA-L |
| InChI | InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(103)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-67(110)66(109)70(55(41-93)120-78)122-80-69(112)76(128-84(82(115)116)35-49(99)59(85-45(3)96)73(125-84)62(105)51(101)37-89)71(56(42-94)121-80)123-77-61(86-46(4)97)72(64(107)53(39-91)118-77)124-79-68(111)75(65(108)54(40-92)119-79)127-83(81(113)114)36-50(100)60(88-58(104)43-95)74(126-83)63(106)52(102)38-90/h31,33,47-56,59-80,89-95,98-102,105-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,103)(H,88,104)(H,113,114)(H,115,116)/p-2/b33-31+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/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(=O)CO)[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(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(103)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-67(110)66(109)70(55(41-93)120-78)122-80-69(112)76(128-84(82(115)116)35-49(99)59(85-45(3)96)73(125-84)62(105)51(101)37-89)71(56(42-94)121-80)123-77-61(86-46(4)97)72(64(107)53(39-91)118-77)124-79-68(111)75(65(108)54(40-92)119-79)127-83(81(113)114)36-50(100)60(88-58(104)43-95)74(126-83)63(106)52(102)38-90/h31,33,47-56,59-80,89-95,98-102,105-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,103)(H,88,104)(H,113,114)(H,115,116)/b33-31+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/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][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:57](=[N:87][C@@H:47]([CH2:44][O:117][C@H:78]1[C@H:67]([OH:110])[C@@H:66]([OH:109])[C@H:70]([O:122][C@H:80]2[C@H:69]([OH:112])[C@@H:76]([O:128][C@:84]3([C:82](=[O:115])[OH:116])[CH2:35][C@H:49]([OH:99])[C@@H:59]([N:85]=[C:45]([CH3:3])[OH:96])[C@H:73]([C@@H:62]([C@@H:51]([CH2:37][OH:89])[OH:101])[OH:105])[O:125]3)[C@@H:71]([O:123][C@H:77]3[C@H:61]([N:86]=[C:46]([CH3:4])[OH:97])[C@@H:72]([O:124][C@H:79]4[C@H:68]([OH:111])[C@@H:75]([O:127][C@:83]5([C:81](=[O:113])[OH:114])[CH2:36][C@H:50]([OH:100])[C@@H:60]([N:88]=[C:58]([CH2:43][OH:95])[OH:104])[C@H:74]([C@@H:63]([C@@H:52]([CH2:38][OH:90])[OH:102])[OH:106])[O:126]5)[C@@H:65]([OH:108])[C@@H:54]([CH2:40][OH:92])[O:119]4)[C@@H:64]([OH:107])[C@@H:53]([CH2:39][OH:91])[O:118]3)[C@@H:56]([CH2:42][OH:94])[O:121]2)[C@@H:55]([CH2:41][OH:93])[O:120]1)[C@@H:48](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:98])[OH:103] |
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