| Properties | Image |
|---|
| MNX_ID | MNXM27891 |
 |
| reference | lipidmapsM:LMPK12010324 |
| formula | C48H57O28 |
| global charge | 1 |
| mol weight | 1081.956 |
| InChIKey | URORPNMKBBEYKK-JTQIRMHASA-O |
| InChI | InChI=1S/C48H56O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-43,45-50,56-66H,13-15H2,1H3,(H3-,51,52,53,55)/p+1/b7-4+/t16-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,45+,46+,47+,48+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C48H56O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-43,45-50,56-66H,13-15H2,1H3,(H3-,51,52,53,55)/b7-4+/t16-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,45+,46+,47+,48+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:16]1[C@H:43]([O:76][C:30](/[CH:7]=[CH:4]/[C:17]2=[CH:3][CH:6]=[C:20]([O:69][C@H:46]3[C@H:39]([OH:63])[C@@H:35]([OH:59])[C@H:32]([OH:56])[C@@H:27]([CH2:13][OH:49])[O:73]3)[CH:5]=[CH:2]2)=[O:54])[C@@H:38]([OH:62])[C@@H:42]([OH:66])[C@H:45]([O:67][CH2:15][C@@H:29]2[C@@H:34]([OH:58])[C@H:37]([OH:61])[C@@H:41]([OH:65])[C@H:48]([O:72][C:26]3=[CH:12][C:21]4=[C:24]([CH:10]=[C:19]([OH:51])[CH:11]=[C:25]4[O:71][C@H:47]4[C@H:40]([OH:64])[C@@H:36]([OH:60])[C@H:33]([OH:57])[C@@H:28]([CH2:14][OH:50])[O:74]4)[O+:70]=[C:44]3[C:18]3=[CH:8][C:22]([OH:52])=[C:31]([O-:55])[C:23]([OH:53])=[CH:9]3)[O:75]2)[O:68]1 |
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