| Properties | Image |
|---|
| MNX_ID | MNXM1131931 |
 |
| reference | lipidmapsM:LMST01070023 |
| formula | C51H78O23 |
| global charge | 0 |
| mol weight | 1059.162 |
| InChIKey | AFGWPJOZVNBZBA-AVGCZSJXSA-N |
| InChI | InChI=1S/C51H78O23/c1-19(18-67-46-40(63)39(62)36(59)30(16-52)71-46)7-8-27(54)20(2)33-29(56)15-26-32-25(10-12-51(26,33)6)50(5)11-9-24(13-23(50)14-28(32)55)70-49-45(74-48-42(65)38(61)35(58)22(4)69-48)43(66)44(31(17-53)72-49)73-47-41(64)37(60)34(57)21(3)68-47/h14,19,21-22,24-26,30-32,34-49,52-53,57-66H,7-13,15-18H2,1-6H3/b33-20+/t19-,21+,22+,24+,25+,26+,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 |
| SMILES | C/C(C(=O)CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1/C(=O)C[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C51H78O23/c1-19(18-67-46-40(63)39(62)36(59)30(16-52)71-46)7-8-27(54)20(2)33-29(56)15-26-32-25(10-12-51(26,33)6)50(5)11-9-24(13-23(50)14-28(32)55)70-49-45(74-48-42(65)38(61)35(58)22(4)69-48)43(66)44(31(17-53)72-49)73-47-41(64)37(60)34(57)21(3)68-47/h14,19,21-22,24-26,30-32,34-49,52-53,57-66H,7-13,15-18H2,1-6H3/b33-20+/t19-,21+,22+,24+,25+,26+,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:19]([CH2:7][CH2:8][C:27](/[C:20]([CH3:2])=[C:33]1\[C:29](=[O:56])[CH2:15][C@H:26]2[C@H:32]3[C@H:25]([CH2:10][CH2:12][C@@:51]21[CH3:6])[C@@:50]1([CH3:5])[CH2:11][CH2:9][C@H:24]([O:70][C@H:49]2[C@H:45]([O:74][C@H:48]4[C@H:42]([OH:65])[C@H:38]([OH:61])[C@@H:35]([OH:58])[C@H:22]([CH3:4])[O:69]4)[C@@H:43]([OH:66])[C@H:44]([O:73][C@H:47]4[C@H:41]([OH:64])[C@H:37]([OH:60])[C@@H:34]([OH:57])[C@H:21]([CH3:3])[O:68]4)[C@@H:31]([CH2:17][OH:53])[O:72]2)[CH2:13][C:23]1=[CH:14][C:28]3=[O:55])=[O:54])[CH2:18][O:67][C@H:46]1[C@H:40]([OH:63])[C@@H:39]([OH:62])[C@H:36]([OH:59])[C@@H:30]([CH2:16][OH:52])[O:71]1 |
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