| Properties | Image |
|---|
| MNX_ID | MNXM29778 |
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| reference | glycosphingo:RQCZJTLMXHQUSF_SHRACIIZSA_L |
| formula | C84H146N4O39 |
| global charge | -2 |
| mol weight | 1836.081 |
| InChIKey | RQCZJTLMXHQUSF-SHRACIIZSA-L |
| InChI | InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(101)88-48(49(97)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-116-78-70(110)67(107)73(55(41-92)119-78)123-80-71(111)68(108)72(56(42-93)120-80)122-77-61(87-47(5)96)74(124-79-69(109)66(106)63(103)53(39-90)118-79)65(105)57(121-77)44-117-83(81(112)113)36-50(98)60(86-46(4)95)76(126-83)64(104)54(40-91)125-84(82(114)115)37-51(99)59(85-45(3)94)75(127-84)62(102)52(100)38-89/h32,34,48-57,59-80,89-93,97-100,102-111H,6-31,33,35-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,101)(H,112,113)(H,114,115)/p-2/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65-,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84+/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](CO)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)O4)[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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(101)88-48(49(97)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-116-78-70(110)67(107)73(55(41-92)119-78)123-80-71(111)68(108)72(56(42-93)120-80)122-77-61(87-47(5)96)74(124-79-69(109)66(106)63(103)53(39-90)118-79)65(105)57(121-77)44-117-83(81(112)113)36-50(98)60(86-46(4)95)76(126-83)64(104)54(40-91)125-84(82(114)115)37-51(99)59(85-45(3)94)75(127-84)62(102)52(100)38-89/h32,34,48-57,59-80,89-93,97-100,102-111H,6-31,33,35-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,101)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65-,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:58](=[N:88][C@@H:48]([CH2:43][O:116][C@H:78]1[C@H:70]([OH:110])[C@@H:67]([OH:107])[C@H:73]([O:123][C@H:80]2[C@H:71]([OH:111])[C@@H:68]([OH:108])[C@@H:72]([O:122][C@H:77]3[C@H:61]([N:87]=[C:47]([CH3:5])[OH:96])[C@@H:74]([O:124][C@H:79]4[C@H:69]([OH:109])[C@@H:66]([OH:106])[C@@H:63]([OH:103])[C@@H:53]([CH2:39][OH:90])[O:118]4)[C@@H:65]([OH:105])[C@@H:57]([CH2:44][O:117][C@:83]4([C:81](=[O:112])[OH:113])[CH2:36][C@H:50]([OH:98])[C@@H:60]([N:86]=[C:46]([CH3:4])[OH:95])[C@H:76]([C@@H:64]([C@@H:54]([CH2:40][OH:91])[O:125][C@:84]5([C:82](=[O:114])[OH:115])[CH2:37][C@H:51]([OH:99])[C@@H:59]([N:85]=[C:45]([CH3:3])[OH:94])[C@H:75]([C@@H:62]([C@@H:52]([CH2:38][OH:89])[OH:100])[OH:102])[O:127]5)[OH:104])[O:126]4)[O:121]3)[C@@H:56]([CH2:42][OH:93])[O:120]2)[C@@H:55]([CH2:41][OH:92])[O:119]1)[C@@H:49](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:97])[OH:101] |
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