| Properties | Image |
|---|
| MNX_ID | MNXM1132034 |
 |
| reference | lipidmapsM:LMST01170002 |
| formula | C53H82O20 |
| global charge | 0 |
| mol weight | 1039.219 |
| InChIKey | GYFDCRHJEBAQRZ-IWWSLYPNSA-N |
| InChI | InChI=1S/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1 |
| SMILES | CC1=C2C(=CC=C1CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H]1[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[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@]21C |
MNX internals
| InChI (mnx) | InChI=1/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:22]([CH2:7][CH2:8][C:26]1=[C:23]([CH3:2])[C:35]2=[C:27]([CH:10]=[CH:9]1)[CH2:17][C@H:32]1[C@@H:30]3[CH2:12][CH:11]=[C:28]4[CH2:18][C@@H:29]([O:69][C@H:51]5[C@H:47]([O:73][C@H:50]6[C@H:45]([OH:65])[C@H:41]([OH:61])[C@@H:37]([OH:57])[C@H:25]([CH3:4])[O:68]6)[C@@H:46]([O:72][C@H:49]6[C@H:44]([OH:64])[C@H:40]([OH:60])[C@@H:36]([OH:56])[C@H:24]([CH3:3])[O:67]6)[C@H:39]([OH:59])[C@@H:34]([CH2:20][OH:55])[O:71]5)[CH2:13][CH2:15][C@:52]4([CH3:5])[C@H:31]3[CH2:14][CH2:16][C@@:53]12[CH3:6])[CH2:21][O:66][C@H:48]1[C@H:43]([OH:63])[C@@H:42]([OH:62])[C@H:38]([OH:58])[C@@H:33]([CH2:19][OH:54])[O:70]1 |
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