| Properties | Image |
|---|
| MNX_ID | MNXM1060347 |
 |
| reference | glycosphingo:CIRXXZQRQQFESV_RRFYJXLOSA_N |
| formula | C70H117NO27 |
| global charge | 0 |
| mol weight | 1404.686 |
| InChIKey | CIRXXZQRQQFESV-RRFYJXLOSA-N |
| InChI | InChI=1S/C70H117NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(77)71-44(45(76)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-89-66-59(86)56(83)62(48(40-74)93-66)95-68-60(87)57(84)63(49(41-75)94-68)96-69-61(88)64(53(80)47(39-73)91-69)97-70-65(55(82)52(79)46(38-72)92-70)98-67-58(85)54(81)51(78)43(3)90-67/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,43-49,51-70,72-76,78-88H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-42H2,1-3H3,(H,71,77)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t43-,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+,70+/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C70H117NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(77)71-44(45(76)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-89-66-59(86)56(83)62(48(40-74)93-66)95-68-60(87)57(84)63(49(41-75)94-68)96-69-61(88)64(53(80)47(39-73)91-69)97-70-65(55(82)52(79)46(38-72)92-70)98-67-58(85)54(81)51(78)43(3)90-67/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,43-49,51-70,72-76,78-88H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-42H2,1-3H3,(H,71,77)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t43-,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+,70+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:20]/[CH:21]=[CH:22]\[CH2:23]/[CH:25]=[CH:27]\[CH2:29]/[CH:31]=[CH:33]\[CH2:35][CH2:37][C:50](=[N:71][C@@H:44]([CH2:42][O:89][C@H:66]1[C@H:59]([OH:86])[C@@H:56]([OH:83])[C@H:62]([O:95][C@H:68]2[C@H:60]([OH:87])[C@@H:57]([OH:84])[C@@H:63]([O:96][C@@H:69]3[C@H:61]([OH:88])[C@@H:64]([O:97][C@@H:70]4[C@H:65]([O:98][C@H:67]5[C@@H:58]([OH:85])[C@H:54]([OH:81])[C@H:51]([OH:78])[C@H:43]([CH3:3])[O:90]5)[C@@H:55]([OH:82])[C@@H:52]([OH:79])[C@@H:46]([CH2:38][OH:72])[O:92]4)[C@@H:53]([OH:80])[C@@H:47]([CH2:39][OH:73])[O:91]3)[C@@H:49]([CH2:41][OH:75])[O:94]2)[C@@H:48]([CH2:40][OH:74])[O:93]1)[C@@H:45](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:76])[OH:77] |
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