| Properties | Image |
|---|
| MNX_ID | MNXM27088 |
 |
| reference | glycosphingo:XTJXTKQLLOAOPB_DMNPSOCDSA_M |
| formula | C95H167N4O42 |
| global charge | -1 |
| mol weight | 2037.367 |
| InChIKey | XTJXTKQLLOAOPB-DMNPSOCDSA-M |
| InChI | InChI=1S/C95H168N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(113)98-55(56(110)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-128-90-77(122)76(121)83(64(50-106)134-90)137-92-79(124)86(72(117)60(46-102)130-92)139-88-68(96-53(3)108)74(119)81(62(48-104)132-88)135-91-78(123)85(71(116)59(45-101)129-91)138-89-69(97-54(4)109)75(120)82(63(49-105)133-89)136-93-80(125)87(73(118)61(47-103)131-93)141-95(94(126)127)43-57(111)67(99-66(114)51-107)84(140-95)70(115)58(112)44-100/h19-20,39,41,55-64,67-93,100-107,110-112,115-125H,5-18,21-38,40,42-52H2,1-4H3,(H,96,108)(H,97,109)(H,98,113)(H,99,114)(H,126,127)/p-1/b20-19-,41-39+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,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](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(=O)CO)[C@H]([C@H](O)[C@H](O)CO)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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H168N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(113)98-55(56(110)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-128-90-77(122)76(121)83(64(50-106)134-90)137-92-79(124)86(72(117)60(46-102)130-92)139-88-68(96-53(3)108)74(119)81(62(48-104)132-88)135-91-78(123)85(71(116)59(45-101)129-91)138-89-69(97-54(4)109)75(120)82(63(49-105)133-89)136-93-80(125)87(73(118)61(47-103)131-93)141-95(94(126)127)43-57(111)67(99-66(114)51-107)84(140-95)70(115)58(112)44-100/h19-20,39,41,55-64,67-93,100-107,110-112,115-125H,5-18,21-38,40,42-52H2,1-4H3,(H,96,108)(H,97,109)(H,98,113)(H,99,114)(H,126,127)/b20-19-,41-39+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:65](=[N:98][C@@H:55]([CH2:52][O:128][C@H:90]1[C@H:77]([OH:122])[C@@H:76]([OH:121])[C@H:83]([O:137][C@H:92]2[C@H:79]([OH:124])[C@@H:86]([O:139][C@H:88]3[C@H:68]([N:96]=[C:53]([CH3:3])[OH:108])[C@@H:74]([OH:119])[C@H:81]([O:135][C@H:91]4[C@H:78]([OH:123])[C@@H:85]([O:138][C@H:89]5[C@H:69]([N:97]=[C:54]([CH3:4])[OH:109])[C@@H:75]([OH:120])[C@H:82]([O:136][C@H:93]6[C@H:80]([OH:125])[C@@H:87]([O:141][C@:95]7([C:94](=[O:126])[OH:127])[CH2:43][C@H:57]([OH:111])[C@@H:67]([N:99]=[C:66]([CH2:51][OH:107])[OH:114])[C@H:84]([C@@H:70]([C@@H:58]([CH2:44][OH:100])[OH:112])[OH:115])[O:140]7)[C@@H:73]([OH:118])[C@@H:61]([CH2:47][OH:103])[O:131]6)[C@@H:63]([CH2:49][OH:105])[O:133]5)[C@@H:71]([OH:116])[C@@H:59]([CH2:45][OH:101])[O:129]4)[C@@H:62]([CH2:48][OH:104])[O:132]3)[C@@H:72]([OH:117])[C@@H:60]([CH2:46][OH:102])[O:130]2)[C@@H:64]([CH2:50][OH:106])[O:134]1)[C@@H:56](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:110])[OH:113] |
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