| Properties | Image |
|---|
| MNX_ID | MNXM30013 |
 |
| reference | glycosphingo:QCHFTZIPKQNCMR_HSYKZSISSA_K |
| formula | C95H162N5O47 |
| global charge | -3 |
| mol weight | 2126.329 |
| InChIKey | QCHFTZIPKQNCMR-HSYKZSISSA-K |
| InChI | InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-134-87-76(125)74(123)80(61(44-105)137-87)141-88-77(126)75(124)79(62(45-106)138-88)140-86-68(99-51(6)110)81(73(122)63(139-86)47-135-93(90(128)129)37-54(112)65(96-48(3)107)82(144-93)69(118)57(115)40-101)142-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(114)67(98-50(5)109)84(146-95)72(121)60(43-104)143-94(91(130)131)38-55(113)66(97-49(4)108)83(145-94)70(119)58(116)41-102/h33,35,52-63,65-89,101-106,111-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88-,89-,93+,94+,95-/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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-134-87-76(125)74(123)80(61(44-105)137-87)141-88-77(126)75(124)79(62(45-106)138-88)140-86-68(99-51(6)110)81(73(122)63(139-86)47-135-93(90(128)129)37-54(112)65(96-48(3)107)82(144-93)69(118)57(115)40-101)142-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(114)67(98-50(5)109)84(146-95)72(121)60(43-104)143-94(91(130)131)38-55(113)66(97-49(4)108)83(145-94)70(119)58(116)41-102/h33,35,52-63,65-89,101-106,111-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88-,89-,93+,94+,95-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:64](=[N:100][C@@H:52]([CH2:46][O:134][C@H:87]1[C@H:76]([OH:125])[C@@H:74]([OH:123])[C@H:80]([O:141][C@H:88]2[C@H:77]([OH:126])[C@@H:75]([OH:124])[C@@H:79]([O:140][C@H:86]3[C@H:68]([N:99]=[C:51]([CH3:6])[OH:110])[C@@H:81]([O:142][C@H:89]4[C@H:78]([OH:127])[C@@H:85]([O:147][C@:95]5([C:92](=[O:132])[OH:133])[CH2:39][C@H:56]([OH:114])[C@@H:67]([N:98]=[C:50]([CH3:5])[OH:109])[C@H:84]([C@@H:72]([C@@H:60]([CH2:43][OH:104])[O:143][C@:94]6([C:91](=[O:130])[OH:131])[CH2:38][C@H:55]([OH:113])[C@@H:66]([N:97]=[C:49]([CH3:4])[OH:108])[C@H:83]([C@@H:70]([C@@H:58]([CH2:41][OH:102])[OH:116])[OH:119])[O:145]6)[OH:121])[O:146]5)[C@@H:71]([OH:120])[C@@H:59]([CH2:42][OH:103])[O:136]4)[C@@H:73]([OH:122])[C@@H:63]([CH2:47][O:135][C@:93]4([C:90](=[O:128])[OH:129])[CH2:37][C@H:54]([OH:112])[C@@H:65]([N:96]=[C:48]([CH3:3])[OH:107])[C@H:82]([C@@H:69]([C@@H:57]([CH2:40][OH:101])[OH:115])[OH:118])[O:144]4)[O:139]3)[C@@H:62]([CH2:45][OH:106])[O:138]2)[C@@H:61]([CH2:44][OH:105])[O:137]1)[C@@H:53](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:111])[OH:117] |
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