| Properties | Image |
|---|
| MNX_ID | MNXM27535 |
 |
| reference | lipidmapsM:LMSP0506AP01 |
| formula | C60H110N2O23 |
| global charge | 0 |
| mol weight | 1227.531 |
| InChIKey | UMIIXHNRYKZOHQ-NUTPMUNRSA-N |
| InChI | InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(67)38(62-44(68)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-78-58-53(76)51(74)55(42(34-65)82-58)84-60-54(77)56(85-59-52(75)50(73)47(70)41(33-64)81-59)48(71)43(83-60)36-79-57-45(61-37(3)66)49(72)46(69)40(32-63)80-57/h28,30,38-43,45-60,63-65,67,69-77H,4-27,29,31-36H2,1-3H3,(H,61,66)(H,62,68)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46+,47-,48-,49+,50-,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(67)38(62-44(68)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-78-58-53(76)51(74)55(42(34-65)82-58)84-60-54(77)56(85-59-52(75)50(73)47(70)41(33-64)81-59)48(71)43(83-60)36-79-57-45(61-37(3)66)49(72)46(69)40(32-63)80-57/h28,30,38-43,45-60,63-65,67,69-77H,4-27,29,31-36H2,1-3H3,(H,61,66)(H,62,68)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46+,47-,48-,49+,50-,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26]/[CH:28]=[CH:30]/[C@H:39]([C@H:38]([CH2:35][O:78][C@H:58]1[C@H:53]([OH:76])[C@@H:51]([OH:74])[C@H:55]([O:84][C@H:60]2[C@H:54]([OH:77])[C@@H:56]([O:85][C@@H:59]3[C@H:52]([OH:75])[C@@H:50]([OH:73])[C@@H:47]([OH:70])[C@@H:41]([CH2:33][OH:64])[O:81]3)[C@@H:48]([OH:71])[C@@H:43]([CH2:36][O:79][C@H:57]3[C@H:45]([N:61]=[C:37]([CH3:3])[OH:66])[C@@H:49]([OH:72])[C@H:46]([OH:69])[C@@H:40]([CH2:32][OH:63])[O:80]3)[O:83]2)[C@@H:42]([CH2:34][OH:65])[O:82]1)[N:62]=[C:44]([CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:68])[OH:67] |
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