| Properties | Image |
|---|
| MNX_ID | MNXM27230 |
 |
| reference | lipidmapsM:LMPK12010317 |
| formula | C55H57O30 |
| global charge | 1 |
| mol weight | 1198.031 |
| InChIKey | GTFFIZJORYFPKL-UHZDDBHLSA-O |
| InChI | InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(C5=CC(O)=C(O)C(O)=C5)[O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:75][C:33]1=[C:28]([OH:58])[CH:9]=[CH:4][C:23]([CH:6]=[CH:11][C:40](=[O:64])[O:76][CH2:19][C@@H:35]2[C@@H:43]([OH:67])[C@H:47]([OH:71])[C@@H:50]([OH:74])[C@H:54]([O:85][C@@H:52]3[C@@H:48]([OH:72])[C@H:45]([OH:69])[C@@H:37]([CH2:20][O:77][C:39]([CH:10]=[CH:5][C:22]4=[CH:3][CH:8]=[C:25]([OH:56])[CH:7]=[CH:2]4)=[O:63])[O:84][C@H:55]3[O:81][C:34]3=[CH:17][C:27]4=[C:31]([CH:15]=[C:26]([OH:57])[CH:16]=[C:32]4[O:80][C@H:53]4[C@H:49]([OH:73])[C@@H:46]([OH:70])[C@H:44]([OH:68])[C@@H:36]([CH2:21][O:78][C:41]([CH2:18][C:38](=[O:61])[OH:62])=[O:65])[O:82]4)[O+:79]=[C:51]3[C:24]3=[CH:13][C:29]([OH:59])=[C:42]([O-:66])[C:30]([OH:60])=[CH:14]3)[O:83]2)=[CH:12]1 |
|