| Properties | Image |
|---|
| MNX_ID | MNXM27366 |
 |
| reference | glycosphingo:JCEUBOYXOXJQCE_BTPBIBFMSA_N |
| formula | C71H128N2O31 |
| global charge | 0 |
| mol weight | 1505.788 |
| InChIKey | JCEUBOYXOXJQCE-BTPBIBFMSA-N |
| InChI | InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(82)73-42(43(79)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-95-67-60(91)58(89)62(48(38-77)99-67)101-69-61(92)64(56(87)47(37-76)98-69)103-66-51(72-41(3)78)63(55(86)46(36-75)97-66)102-68-59(90)57(88)54(85)49(100-68)40-96-71(70(93)94)34-44(80)52(83)65(104-71)53(84)45(81)35-74/h30,32,42-49,51-69,74-77,79-81,83-92H,4-29,31,33-40H2,1-3H3,(H,72,78)(H,73,82)(H,93,94)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,67+,68-,69-,71+/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](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(82)73-42(43(79)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-95-67-60(91)58(89)62(48(38-77)99-67)101-69-61(92)64(56(87)47(37-76)98-69)103-66-51(72-41(3)78)63(55(86)46(36-75)97-66)102-68-59(90)57(88)54(85)49(100-68)40-96-71(70(93)94)34-44(80)52(83)65(104-71)53(84)45(81)35-74/h30,32,42-49,51-69,74-77,79-81,83-92H,4-29,31,33-40H2,1-3H3,(H,72,78)(H,73,82)(H,93,94)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,67+,68-,69-,71+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][C:50](=[N:73][C@@H:42]([CH2:39][O:95][C@H:67]1[C@H:60]([OH:91])[C@@H:58]([OH:89])[C@H:62]([O:101][C@H:69]2[C@H:61]([OH:92])[C@@H:64]([O:103][C@H:66]3[C@H:51]([N:72]=[C:41]([CH3:3])[OH:78])[C@@H:63]([O:102][C@H:68]4[C@H:59]([OH:90])[C@@H:57]([OH:88])[C@@H:54]([OH:85])[C@@H:49]([CH2:40][O:96][C@:71]5([C:70](=[O:93])[OH:94])[CH2:34][C@H:44]([OH:80])[C@@H:52]([OH:83])[C@H:65]([C@@H:53]([C@@H:45]([CH2:35][OH:74])[OH:81])[OH:84])[O:104]5)[O:100]4)[C@H:55]([OH:86])[C@@H:46]([CH2:36][OH:75])[O:97]3)[C@@H:56]([OH:87])[C@@H:47]([CH2:37][OH:76])[O:98]2)[C@@H:48]([CH2:38][OH:77])[O:99]1)[C@@H:43](/[CH:32]=[CH:30]/[CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:79])[OH:82] |
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