| Properties | Image |
|---|
| MNX_ID | MNXM24385 |
 |
| reference | glycosphingo:WPDXMMXMYWYAMX_BYEFMLSYSA_M |
| formula | C101H176N5O46 |
| global charge | -1 |
| mol weight | 2196.508 |
| InChIKey | WPDXMMXMYWYAMX-BYEFMLSYSA-M |
| InChI | InChI=1S/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(122)106-57(58(119)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-137-96-82(132)80(130)85(65(49-112)142-96)145-98-83(133)91(86(66(50-113)143-98)146-94-71(104-55(5)117)88(76(126)63(47-110)139-94)148-97-81(131)79(129)75(125)62(46-109)141-97)150-95-72(105-56(6)118)89(77(127)64(48-111)140-95)149-99-84(134)92(87(67(51-114)144-99)147-93-70(103-54(4)116)78(128)74(124)61(45-108)138-93)152-101(100(135)136)43-59(120)69(102-53(3)115)90(151-101)73(123)60(121)44-107/h21-22,39,41,57-67,69-99,107-114,119-121,123-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,135,136)/p-1/b22-21-,41-39+/t57-,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,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-,99-,101-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(122)106-57(58(119)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-137-96-82(132)80(130)85(65(49-112)142-96)145-98-83(133)91(86(66(50-113)143-98)146-94-71(104-55(5)117)88(76(126)63(47-110)139-94)148-97-81(131)79(129)75(125)62(46-109)141-97)150-95-72(105-56(6)118)89(77(127)64(48-111)140-95)149-99-84(134)92(87(67(51-114)144-99)147-93-70(103-54(4)116)78(128)74(124)61(45-108)138-93)152-101(100(135)136)43-59(120)69(102-53(3)115)90(151-101)73(123)60(121)44-107/h21-22,39,41,57-67,69-99,107-114,119-121,123-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,135,136)/b22-21-,41-39+/t57-,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,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-,99-,101-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:68](=[N:106][C@@H:57]([CH2:52][O:137][C@H:96]1[C@H:82]([OH:132])[C@@H:80]([OH:130])[C@H:85]([O:145][C@H:98]2[C@H:83]([OH:133])[C@@H:91]([O:150][C@H:95]3[C@H:72]([N:105]=[C:56]([CH3:6])[OH:118])[C@@H:89]([O:149][C@H:99]4[C@H:84]([OH:134])[C@@H:92]([O:152][C@:101]5([C:100](=[O:135])[OH:136])[CH2:43][C@H:59]([OH:120])[C@@H:69]([N:102]=[C:53]([CH3:3])[OH:115])[C@H:90]([C@@H:73]([C@@H:60]([CH2:44][OH:107])[OH:121])[OH:123])[O:151]5)[C@@H:87]([O:147][C@H:93]5[C@H:70]([N:103]=[C:54]([CH3:4])[OH:116])[C@@H:78]([OH:128])[C@@H:74]([OH:124])[C@@H:61]([CH2:45][OH:108])[O:138]5)[C@@H:67]([CH2:51][OH:114])[O:144]4)[C@H:77]([OH:127])[C@@H:64]([CH2:48][OH:111])[O:140]3)[C@@H:86]([O:146][C@H:94]3[C@H:71]([N:104]=[C:55]([CH3:5])[OH:117])[C@@H:88]([O:148][C@H:97]4[C@H:81]([OH:131])[C@@H:79]([OH:129])[C@@H:75]([OH:125])[C@@H:62]([CH2:46][OH:109])[O:141]4)[C@@H:76]([OH:126])[C@@H:63]([CH2:47][OH:110])[O:139]3)[C@@H:66]([CH2:50][OH:113])[O:143]2)[C@@H:65]([CH2:49][OH:112])[O:142]1)[C@@H:58](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:119])[OH:122] |
|