| Properties | Image |
|---|
| MNX_ID | MNXM25509 |
 |
| reference | lipidmapsM:LMSP0601DH04 |
| formula | C61H113NO21 |
| global charge | 0 |
| mol weight | 1196.561 |
| InChIKey | QMZAZILTZNUIGX-FMUVRJNISA-N |
| InChI | InChI=1S/C61H113NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(69)62-42(43(66)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-78-58-53(74)52(73)55(47(40-65)80-58)81-59-54(75)57(51(72)46(39-64)79-59)83-61(60(76)77)37-44(67)49(70)56(82-61)50(71)45(68)38-63/h33,35,42-47,49-59,63-68,70-75H,3-32,34,36-41H2,1-2H3,(H,62,69)(H,76,77)/b35-33+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/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@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C61H113NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(69)62-42(43(66)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-78-58-53(74)52(73)55(47(40-65)80-58)81-59-54(75)57(51(72)46(39-64)79-59)83-61(60(76)77)37-44(67)49(70)56(82-61)50(71)45(68)38-63/h33,35,42-47,49-59,63-68,70-75H,3-32,34,36-41H2,1-2H3,(H,62,69)(H,76,77)/b35-33+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:48](=[N:62][C@@H:42]([CH2:41][O:78][C@H:58]1[C@H:53]([OH:74])[C@@H:52]([OH:73])[C@H:55]([O:81][C@H:59]2[C@H:54]([OH:75])[C@@H:57]([O:83][C@:61]3([C:60](=[O:76])[OH:77])[CH2:37][C@H:44]([OH:67])[C@@H:49]([OH:70])[C@H:56]([C@@H:50]([C@@H:45]([CH2:38][OH:63])[OH:68])[OH:71])[O:82]3)[C@@H:51]([OH:72])[C@@H:46]([CH2:39][OH:64])[O:79]2)[C@@H:47]([CH2:40][OH:65])[O:80]1)[C@@H:43](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:66])[OH:69] |
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