| Properties | Image |
|---|
| MNX_ID | MNXM1131237 |
 |
| reference | lipidmapsM:LMPR01040135 |
| formula | C50H80O27 |
| global charge | 0 |
| mol weight | 1113.163 |
| InChIKey | LASZCLVLJHQWST-DJDMUFINSA-N |
| InChI | InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-44-39(34(63)29(58)22(15-53)71-44)74-43-37(66)33(62)28(57)21(14-52)70-43)25(49)7-11-50(18,17-49)77-45-40(75-41-35(64)31(60)26(55)19(2)68-41)38(30(59)23(16-54)72-45)73-42-36(65)32(61)27(56)20(13-51)69-42/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1 |
| SMILES | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3 |
MNX internals
| InChI (mnx) | InChI=1/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-44-39(34(63)29(58)22(15-53)71-44)74-43-37(66)33(62)28(57)21(14-52)70-43)25(49)7-11-50(18,17-49)77-45-40(75-41-35(64)31(60)26(55)19(2)68-41)38(30(59)23(16-54)72-45)73-42-36(65)32(61)27(56)20(13-51)69-42/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[C:18]1[CH2:12][C@@:49]23[CH2:10][CH2:6][C@H:24]4[C@@:47]([CH3:3])([CH2:8][CH2:5][CH2:9][C@@:48]4([CH3:4])[C:46](=[O:67])[O:76][C@H:44]4[C@H:39]([O:74][C@H:43]5[C@H:37]([OH:66])[C@@H:33]([OH:62])[C@H:28]([OH:57])[C@@H:21]([CH2:14][OH:52])[O:70]5)[C@@H:34]([OH:63])[C@H:29]([OH:58])[C@@H:22]([CH2:15][OH:53])[O:71]4)[C@@H:25]2[CH2:7][CH2:11][C@:50]1([O:77][C@H:45]1[C@H:40]([O:75][C@H:41]2[C@H:35]([OH:64])[C@H:31]([OH:60])[C@@H:26]([OH:55])[C@H:19]([CH3:2])[O:68]2)[C@@H:38]([O:73][C@H:42]2[C@H:36]([OH:65])[C@@H:32]([OH:61])[C@H:27]([OH:56])[C@@H:20]([CH2:13][OH:51])[O:69]2)[C@H:30]([OH:59])[C@@H:23]([CH2:16][OH:54])[O:72]1)[CH2:17]3 |
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