| Properties | Image |
|---|
| MNX_ID | MNXM1102337 |
 |
| reference | glycosphingo:AHTQYIRNGJRDEE_AGJHKNKQSA_K |
| formula | C85H145N4O38 |
| global charge | -3 |
| mol weight | 1831.085 |
| InChIKey | AHTQYIRNGJRDEE-AGJHKNKQSA-K |
| InChI | InChI=1S/C85H148N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(103)89-52(53(98)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-78-71(109)70(108)73(61(45-93)120-78)121-79-72(110)77(67(105)58(42-90)119-79)127-85(82(115)116)41-56(101)65(88-50(5)96)76(126-85)69(107)60(44-92)123-84(81(113)114)40-55(100)64(87-49(4)95)75(125-84)68(106)59(43-91)122-83(80(111)112)39-54(99)63(86-48(3)94)74(124-83)66(104)57(102)47-117-51(6)97/h35,37,52-61,63-79,90-93,98-102,104-110H,7-34,36,38-47H2,1-6H3,(H,86,94)(H,87,95)(H,88,96)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/p-3/b37-35+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78+,79-,83+,84+,85-/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@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H148N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(103)89-52(53(98)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-78-71(109)70(108)73(61(45-93)120-78)121-79-72(110)77(67(105)58(42-90)119-79)127-85(82(115)116)41-56(101)65(88-50(5)96)76(126-85)69(107)60(44-92)123-84(81(113)114)40-55(100)64(87-49(4)95)75(125-84)68(106)59(43-91)122-83(80(111)112)39-54(99)63(86-48(3)94)74(124-83)66(104)57(102)47-117-51(6)97/h35,37,52-61,63-79,90-93,98-102,104-110H,7-34,36,38-47H2,1-6H3,(H,86,94)(H,87,95)(H,88,96)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b37-35+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78+,79-,83+,84+,85-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:62](=[N:89][C@@H:52]([CH2:46][O:118][C@H:78]1[C@H:71]([OH:109])[C@@H:70]([OH:108])[C@H:73]([O:121][C@H:79]2[C@H:72]([OH:110])[C@@H:77]([O:127][C@:85]3([C:82](=[O:115])[OH:116])[CH2:41][C@H:56]([OH:101])[C@@H:65]([N:88]=[C:50]([CH3:5])[OH:96])[C@H:76]([C@@H:69]([C@@H:60]([CH2:44][OH:92])[O:123][C@:84]4([C:81](=[O:113])[OH:114])[CH2:40][C@H:55]([OH:100])[C@@H:64]([N:87]=[C:49]([CH3:4])[OH:95])[C@H:75]([C@@H:68]([C@@H:59]([CH2:43][OH:91])[O:122][C@:83]5([C:80](=[O:111])[OH:112])[CH2:39][C@H:54]([OH:99])[C@@H:63]([N:86]=[C:48]([CH3:3])[OH:94])[C@H:74]([C@@H:66]([C@@H:57]([CH2:47][O:117][C:51]([CH3:6])=[O:97])[OH:102])[OH:104])[O:124]5)[OH:106])[O:125]4)[OH:107])[O:126]3)[C@@H:67]([OH:105])[C@@H:58]([CH2:42][OH:90])[O:119]2)[C@@H:61]([CH2:45][OH:93])[O:120]1)[C@@H:53](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:98])[OH:103] |
|