| Properties | Image |
|---|
| MNX_ID | MNXM523352 |
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| reference | glycosphingo:MVIOMTKQRWEUNS_AFSRLBQMSA_M |
| formula | C76H136N3O31 |
| global charge | -1 |
| mol weight | 1587.914 |
| InChIKey | MVIOMTKQRWEUNS-AFSRLBQMSA-M |
| InChI | InChI=1S/C76H137N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-55(90)79-47(48(87)36-34-32-30-28-26-24-18-16-14-12-10-8-6-2)44-101-72-64(97)62(95)66(53(42-83)104-72)106-74-65(98)70(110-76(75(99)100)38-49(88)56(77-45(3)85)69(109-76)58(91)50(89)39-80)67(54(43-84)105-74)107-71-57(78-46(4)86)68(60(93)52(41-82)102-71)108-73-63(96)61(94)59(92)51(40-81)103-73/h34,36,47-54,56-74,80-84,87-89,91-98H,5-33,35,37-44H2,1-4H3,(H,77,85)(H,78,86)(H,79,90)(H,99,100)/p-1/b36-34+/t47-,48+,49-,50+,51+,52+,53+,54+,56+,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73-,74-,76-/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]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)CCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H137N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-55(90)79-47(48(87)36-34-32-30-28-26-24-18-16-14-12-10-8-6-2)44-101-72-64(97)62(95)66(53(42-83)104-72)106-74-65(98)70(110-76(75(99)100)38-49(88)56(77-45(3)85)69(109-76)58(91)50(89)39-80)67(54(43-84)105-74)107-71-57(78-46(4)86)68(60(93)52(41-82)102-71)108-73-63(96)61(94)59(92)51(40-81)103-73/h34,36,47-54,56-74,80-84,87-89,91-98H,5-33,35,37-44H2,1-4H3,(H,77,85)(H,78,86)(H,79,90)(H,99,100)/b36-34+/t47-,48+,49-,50+,51+,52+,53+,54+,56+,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73-,74-,76-/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][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:55](=[N:79][C@@H:47]([CH2:44][O:101][C@H:72]1[C@H:64]([OH:97])[C@@H:62]([OH:95])[C@H:66]([O:106][C@H:74]2[C@H:65]([OH:98])[C@@H:70]([O:110][C@:76]3([C:75](=[O:99])[OH:100])[CH2:38][C@H:49]([OH:88])[C@@H:56]([N:77]=[C:45]([CH3:3])[OH:85])[C@H:69]([C@@H:58]([C@@H:50]([CH2:39][OH:80])[OH:89])[OH:91])[O:109]3)[C@@H:67]([O:107][C@H:71]3[C@H:57]([N:78]=[C:46]([CH3:4])[OH:86])[C@@H:68]([O:108][C@H:73]4[C@H:63]([OH:96])[C@@H:61]([OH:94])[C@@H:59]([OH:92])[C@@H:51]([CH2:40][OH:81])[O:103]4)[C@@H:60]([OH:93])[C@@H:52]([CH2:41][OH:82])[O:102]3)[C@@H:54]([CH2:43][OH:84])[O:105]2)[C@@H:53]([CH2:42][OH:83])[O:104]1)[C@@H:48](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:87])[OH:90] |
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