| Properties | Image |
|---|
| MNX_ID | MNXM29565 |
 |
| reference | glycosphingo:VLSQNOINAAEHCM_AWTNJDJHSA_K |
| formula | C101H172N5O48 |
| global charge | -3 |
| mol weight | 2224.474 |
| InChIKey | VLSQNOINAAEHCM-AWTNJDJHSA-K |
| InChI | InChI=1S/C101H175N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(124)105-57(58(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)53-141-93-81(132)80(131)84(67(50-112)144-93)146-95-83(134)91(154-101(98(139)140)44-61(121)73(106-70(125)52-114)89(152-101)79(130)66(49-111)149-99(96(135)136)42-59(119)71(102-54(3)115)87(150-99)75(126)62(122)45-107)85(68(51-113)145-95)147-92-74(104-56(5)117)86(77(128)64(47-109)142-92)148-94-82(133)90(78(129)65(48-110)143-94)153-100(97(137)138)43-60(120)72(103-55(4)116)88(151-100)76(127)63(123)46-108/h20-21,38,40,57-68,71-95,107-114,118-123,126-134H,6-19,22-37,39,41-53H2,1-5H3,(H,102,115)(H,103,116)(H,104,117)(H,105,124)(H,106,125)(H,135,136)(H,137,138)(H,139,140)/p-3/b21-20-,40-38+/t57-,58+,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,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-,99+,100-,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@]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(=O)CO)[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](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H175N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(124)105-57(58(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)53-141-93-81(132)80(131)84(67(50-112)144-93)146-95-83(134)91(154-101(98(139)140)44-61(121)73(106-70(125)52-114)89(152-101)79(130)66(49-111)149-99(96(135)136)42-59(119)71(102-54(3)115)87(150-99)75(126)62(122)45-107)85(68(51-113)145-95)147-92-74(104-56(5)117)86(77(128)64(47-109)142-92)148-94-82(133)90(78(129)65(48-110)143-94)153-100(97(137)138)43-60(120)72(103-55(4)116)88(151-100)76(127)63(123)46-108/h20-21,38,40,57-68,71-95,107-114,118-123,126-134H,6-19,22-37,39,41-53H2,1-5H3,(H,102,115)(H,103,116)(H,104,117)(H,105,124)(H,106,125)(H,135,136)(H,137,138)(H,139,140)/b21-20-,40-38+/t57-,58+,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,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-,99+,100-,101-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:69](=[N:105][C@@H:57]([CH2:53][O:141][C@H:93]1[C@H:81]([OH:132])[C@@H:80]([OH:131])[C@H:84]([O:146][C@H:95]2[C@H:83]([OH:134])[C@@H:91]([O:154][C@:101]3([C:98](=[O:139])[OH:140])[CH2:44][C@H:61]([OH:121])[C@@H:73]([N:106]=[C:70]([CH2:52][OH:114])[OH:125])[C@H:89]([C@@H:79]([C@@H:66]([CH2:49][OH:111])[O:149][C@:99]4([C:96](=[O:135])[OH:136])[CH2:42][C@H:59]([OH:119])[C@@H:71]([N:102]=[C:54]([CH3:3])[OH:115])[C@H:87]([C@@H:75]([C@@H:62]([CH2:45][OH:107])[OH:122])[OH:126])[O:150]4)[OH:130])[O:152]3)[C@@H:85]([O:147][C@H:92]3[C@H:74]([N:104]=[C:56]([CH3:5])[OH:117])[C@@H:86]([O:148][C@H:94]4[C@H:82]([OH:133])[C@@H:90]([O:153][C@:100]5([C:97](=[O:137])[OH:138])[CH2:43][C@H:60]([OH:120])[C@@H:72]([N:103]=[C:55]([CH3:4])[OH:116])[C@H:88]([C@@H:76]([C@@H:63]([CH2:46][OH:108])[OH:123])[OH:127])[O:151]5)[C@@H:78]([OH:129])[C@@H:65]([CH2:48][OH:110])[O:143]4)[C@@H:77]([OH:128])[C@@H:64]([CH2:47][OH:109])[O:142]3)[C@@H:68]([CH2:51][OH:113])[O:145]2)[C@@H:67]([CH2:50][OH:112])[O:144]1)[C@@H:58](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:118])[OH:124] |
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