| Properties | Image |
|---|
| MNX_ID | MNXM29979 |
 |
| reference | glycosphingo:BEOTWPTXPHLJBM_YYHLDERYSA_L |
| formula | C96H165N5O49 |
| global charge | -2 |
| mol weight | 2173.362 |
| InChIKey | BEOTWPTXPHLJBM-YYHLDERYSA-L |
| InChI | InChI=1S/C96H167N5O49/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(114)50(101-62(118)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-135-89-75(127)74(126)81(61(44-109)141-89)144-91-77(129)85(69(121)56(39-104)137-91)146-87-65(99-48(5)112)72(124)79(59(42-107)139-87)142-90-76(128)84(68(120)55(38-103)136-90)145-88-66(100-49(6)113)73(125)80(60(43-108)140-88)143-92-78(130)86(70(122)57(40-105)138-92)150-96(94(133)134)36-53(116)64(98-47(4)111)83(149-96)71(123)58(41-106)147-95(93(131)132)35-52(115)63(97-46(3)110)82(148-95)67(119)54(117)37-102/h31,33,50-61,63-92,102-109,114-117,119-130H,7-30,32,34-45H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,118)(H,131,132)(H,133,134)/p-2/b33-31+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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+,90-,91-,92-,95+,96-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]8(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O8)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H167N5O49/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(114)50(101-62(118)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-135-89-75(127)74(126)81(61(44-109)141-89)144-91-77(129)85(69(121)56(39-104)137-91)146-87-65(99-48(5)112)72(124)79(59(42-107)139-87)142-90-76(128)84(68(120)55(38-103)136-90)145-88-66(100-49(6)113)73(125)80(60(43-108)140-88)143-92-78(130)86(70(122)57(40-105)138-92)150-96(94(133)134)36-53(116)64(98-47(4)111)83(149-96)71(123)58(41-106)147-95(93(131)132)35-52(115)63(97-46(3)110)82(148-95)67(119)54(117)37-102/h31,33,50-61,63-92,102-109,114-117,119-130H,7-30,32,34-45H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,118)(H,131,132)(H,133,134)/b33-31+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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+,90-,91-,92-,95+,96-/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][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:51]([C@H:50]([CH2:45][O:135][C@H:89]1[C@H:75]([OH:127])[C@@H:74]([OH:126])[C@H:81]([O:144][C@H:91]2[C@H:77]([OH:129])[C@@H:85]([O:146][C@H:87]3[C@H:65]([N:99]=[C:48]([CH3:5])[OH:112])[C@@H:72]([OH:124])[C@H:79]([O:142][C@H:90]4[C@H:76]([OH:128])[C@@H:84]([O:145][C@H:88]5[C@H:66]([N:100]=[C:49]([CH3:6])[OH:113])[C@@H:73]([OH:125])[C@H:80]([O:143][C@H:92]6[C@H:78]([OH:130])[C@@H:86]([O:150][C@:96]7([C:94](=[O:133])[OH:134])[CH2:36][C@H:53]([OH:116])[C@@H:64]([N:98]=[C:47]([CH3:4])[OH:111])[C@H:83]([C@@H:71]([C@@H:58]([CH2:41][OH:106])[O:147][C@:95]8([C:93](=[O:131])[OH:132])[CH2:35][C@H:52]([OH:115])[C@@H:63]([N:97]=[C:46]([CH3:3])[OH:110])[C@H:82]([C@@H:67]([C@@H:54]([CH2:37][OH:102])[OH:117])[OH:119])[O:148]8)[OH:123])[O:149]7)[C@@H:70]([OH:122])[C@@H:57]([CH2:40][OH:105])[O:138]6)[C@@H:60]([CH2:43][OH:108])[O:140]5)[C@@H:68]([OH:120])[C@@H:55]([CH2:38][OH:103])[O:136]4)[C@@H:59]([CH2:42][OH:107])[O:139]3)[C@@H:69]([OH:121])[C@@H:56]([CH2:39][OH:104])[O:137]2)[C@@H:61]([CH2:44][OH:109])[O:141]1)[N:101]=[C:62]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:118])[OH:114] |
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