| Properties | Image |
|---|
| MNX_ID | MNXM29250 |
 |
| reference | glycosphingo:MBUANEQTXGLJKD_LITFUCNFSA_M |
| formula | C95H167N4O41 |
| global charge | -1 |
| mol weight | 2021.368 |
| InChIKey | MBUANEQTXGLJKD-LITFUCNFSA-M |
| InChI | InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-78(122)75(119)82(63(49-104)131-90)135-92-79(123)76(120)81(64(50-105)132-92)134-88-68(97-54(4)108)85(73(117)61(47-102)128-88)138-93-80(124)87(140-95(94(125)126)44-58(111)67(96-53(3)107)86(139-95)70(114)59(112)45-100)83(65(51-106)133-93)136-89-69(98-55(5)109)84(72(116)62(48-103)129-89)137-91-77(121)74(118)71(115)60(46-101)130-91/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b21-20-,42-40+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,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-,93-,95-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-78(122)75(119)82(63(49-104)131-90)135-92-79(123)76(120)81(64(50-105)132-92)134-88-68(97-54(4)108)85(73(117)61(47-102)128-88)138-93-80(124)87(140-95(94(125)126)44-58(111)67(96-53(3)107)86(139-95)70(114)59(112)45-100)83(65(51-106)133-93)136-89-69(98-55(5)109)84(72(116)62(48-103)129-89)137-91-77(121)74(118)71(115)60(46-101)130-91/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/b21-20-,42-40+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,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-,93-,95-/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][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:66](=[N:99][C@@H:56]([CH2:52][O:127][C@H:90]1[C@H:78]([OH:122])[C@@H:75]([OH:119])[C@H:82]([O:135][C@H:92]2[C@H:79]([OH:123])[C@@H:76]([OH:120])[C@@H:81]([O:134][C@H:88]3[C@H:68]([N:97]=[C:54]([CH3:4])[OH:108])[C@@H:85]([O:138][C@H:93]4[C@H:80]([OH:124])[C@@H:87]([O:140][C@:95]5([C:94](=[O:125])[OH:126])[CH2:44][C@H:58]([OH:111])[C@@H:67]([N:96]=[C:53]([CH3:3])[OH:107])[C@H:86]([C@@H:70]([C@@H:59]([CH2:45][OH:100])[OH:112])[OH:114])[O:139]5)[C@@H:83]([O:136][C@H:89]5[C@H:69]([N:98]=[C:55]([CH3:5])[OH:109])[C@@H:84]([O:137][C@H:91]6[C@H:77]([OH:121])[C@@H:74]([OH:118])[C@@H:71]([OH:115])[C@@H:60]([CH2:46][OH:101])[O:130]6)[C@@H:72]([OH:116])[C@@H:62]([CH2:48][OH:103])[O:129]5)[C@@H:65]([CH2:51][OH:106])[O:133]4)[C@@H:73]([OH:117])[C@@H:61]([CH2:47][OH:102])[O:128]3)[C@@H:64]([CH2:50][OH:105])[O:132]2)[C@@H:63]([CH2:49][OH:104])[O:131]1)[C@@H:57](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:110])[OH:113] |
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