| Properties | Image |
|---|
| MNX_ID | MNXM1103267 |
 |
| reference | glycosphingo:YNJCMXZXDGFUCU_MVPVZGAZSA_L |
| formula | C98H169N5O44 |
| global charge | -2 |
| mol weight | 2121.421 |
| InChIKey | YNJCMXZXDGFUCU-MVPVZGAZSA-L |
| InChI | InChI=1S/C98H171N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(120)103-57(58(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-134-92-79(127)78(126)82(65(49-108)137-92)140-93-80(128)88(146-97(95(130)131)43-59(116)69(99-53(3)111)86(144-97)73(121)61(118)45-104)84(67(51-110)138-93)142-91-72(102-56(6)114)85(76(124)64(48-107)136-91)143-94-81(129)89(83(66(50-109)139-94)141-90-71(101-55(5)113)77(125)75(123)63(47-106)135-90)147-98(96(132)133)44-60(117)70(100-54(4)112)87(145-98)74(122)62(119)46-105/h21-22,39,41,57-67,69-94,104-110,115-119,121-129H,7-20,23-38,40,42-52H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,120)(H,130,131)(H,132,133)/p-2/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-,97-,98-/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]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](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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H171N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(120)103-57(58(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-134-92-79(127)78(126)82(65(49-108)137-92)140-93-80(128)88(146-97(95(130)131)43-59(116)69(99-53(3)111)86(144-97)73(121)61(118)45-104)84(67(51-110)138-93)142-91-72(102-56(6)114)85(76(124)64(48-107)136-91)143-94-81(129)89(83(66(50-109)139-94)141-90-71(101-55(5)113)77(125)75(123)63(47-106)135-90)147-98(96(132)133)44-60(117)70(100-54(4)112)87(145-98)74(122)62(119)46-105/h21-22,39,41,57-67,69-94,104-110,115-119,121-129H,7-20,23-38,40,42-52H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,120)(H,130,131)(H,132,133)/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-,97-,98-/m0/s1 |
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| 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:103][C@@H:57]([CH2:52][O:134][C@H:92]1[C@H:79]([OH:127])[C@@H:78]([OH:126])[C@H:82]([O:140][C@H:93]2[C@H:80]([OH:128])[C@@H:88]([O:146][C@:97]3([C:95](=[O:130])[OH:131])[CH2:43][C@H:59]([OH:116])[C@@H:69]([N:99]=[C:53]([CH3:3])[OH:111])[C@H:86]([C@@H:73]([C@@H:61]([CH2:45][OH:104])[OH:118])[OH:121])[O:144]3)[C@@H:84]([O:142][C@H:91]3[C@H:72]([N:102]=[C:56]([CH3:6])[OH:114])[C@@H:85]([O:143][C@H:94]4[C@H:81]([OH:129])[C@@H:89]([O:147][C@:98]5([C:96](=[O:132])[OH:133])[CH2:44][C@H:60]([OH:117])[C@@H:70]([N:100]=[C:54]([CH3:4])[OH:112])[C@H:87]([C@@H:74]([C@@H:62]([CH2:46][OH:105])[OH:119])[OH:122])[O:145]5)[C@@H:83]([O:141][C@H:90]5[C@H:71]([N:101]=[C:55]([CH3:5])[OH:113])[C@@H:77]([OH:125])[C@@H:75]([OH:123])[C@@H:63]([CH2:47][OH:106])[O:135]5)[C@@H:66]([CH2:50][OH:109])[O:139]4)[C@@H:76]([OH:124])[C@@H:64]([CH2:48][OH:107])[O:136]3)[C@@H:67]([CH2:51][OH:110])[O:138]2)[C@@H:65]([CH2:49][OH:108])[O:137]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:115])[OH:120] |
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