| Properties | Image |
|---|
| MNX_ID | MNXM22783 |
 |
| reference | glycosphingo:GMMAFFBCFIVLGG_QTTVIQACSA_N |
| formula | C62H113N3O23 |
| global charge | 0 |
| mol weight | 1268.584 |
| InChIKey | GMMAFFBCFIVLGG-QTTVIQACSA-N |
| InChI | InChI=1S/C62H113N3O23/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(72)40(65-46(73)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-81-61-54(79)53(78)56(44(35-68)84-61)86-62-55(80)58(88-60-48(64-39(4)71)52(77)50(75)43(34-67)83-60)57(45(36-69)85-62)87-59-47(63-38(3)70)51(76)49(74)42(33-66)82-59/h29,31,40-45,47-62,66-69,72,74-80H,5-28,30,32-37H2,1-4H3,(H,63,70)(H,64,71)(H,65,73)/b31-29+/t40-,41+,42+,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-/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@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C62H113N3O23/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(72)40(65-46(73)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-81-61-54(79)53(78)56(44(35-68)84-61)86-62-55(80)58(88-60-48(64-39(4)71)52(77)50(75)43(34-67)83-60)57(45(36-69)85-62)87-59-47(63-38(3)70)51(76)49(74)42(33-66)82-59/h29,31,40-45,47-62,66-69,72,74-80H,5-28,30,32-37H2,1-4H3,(H,63,70)(H,64,71)(H,65,73)/b31-29+/t40-,41+,42+,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:41]([C@H:40]([CH2:37][O:81][C@H:61]1[C@H:54]([OH:79])[C@@H:53]([OH:78])[C@H:56]([O:86][C@H:62]2[C@H:55]([OH:80])[C@@H:58]([O:88][C@H:60]3[C@H:48]([N:64]=[C:39]([CH3:4])[OH:71])[C@@H:52]([OH:77])[C@H:50]([OH:75])[C@@H:43]([CH2:34][OH:67])[O:83]3)[C@@H:57]([O:87][C@H:59]3[C@H:47]([N:63]=[C:38]([CH3:3])[OH:70])[C@@H:51]([OH:76])[C@@H:49]([OH:74])[C@@H:42]([CH2:33][OH:66])[O:82]3)[C@@H:45]([CH2:36][OH:69])[O:85]2)[C@@H:44]([CH2:35][OH:68])[O:84]1)[N:65]=[C:46]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:73])[OH:72] |
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