| Properties | Image |
|---|
| MNX_ID | MNXM22777 |
 |
| reference | lipidmapsM:LMPK12010339 |
| formula | C57H63O30 |
| global charge | 1 |
| mol weight | 1228.101 |
| InChIKey | LLCPVXQJTMFEPT-ZIEPDYRZSA-O |
| InChI | InChI=1S/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/p+1/t22-,35+,36+,37+,40-,42+,43+,44+,45+,46-,47-,48-,49+,50+,51+,52+,54+,55+,56+,57+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)=C4)[O+]=C4C=C(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/b12-6?/t22-,35+,36+,37+,40-,42+,43+,44+,45+,46-,47-,48-,49+,50+,51+,52+,54+,55+,56+,57+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:22]1[C@H:40]([OH:64])[C@@H:45]([OH:69])[C@@H:49]([OH:73])[C@H:54]([O:79][CH2:21][C@@H:37]2[C@@H:44]([OH:68])[C@H:48]([OH:72])[C@@H:52]([OH:76])[C@H:57]([O:84][C:34]3=[C:53]([C:25]4=[CH:14][C:31]([OH:61])=[C:41]([O-:65])[C:33]([O:83][C@H:56]5[C@H:51]([OH:75])[C@@H:47]([OH:71])[C@H:43]([OH:67])[C@@H:36]([CH2:20][O:78][C:39]([CH:13]=[CH:7][C:24]6=[CH:5][CH:11]=[C:27]([OH:59])[CH:10]=[CH:4]6)=[O:63])[O:86]5)=[CH:15]4)[O:82][C:32]4=[CH:17][C:28]([O:81][C@H:55]5[C@H:50]([OH:74])[C@@H:46]([OH:70])[C@H:42]([OH:66])[C@@H:35]([CH2:19][O+:77]=[C:38]([CH:12]=[CH:6][C:23]6=[CH:3][CH:9]=[C:26]([OH:58])[CH:8]=[CH:2]6)[OH:62])[O:85]5)=[CH:16][C:30](=[O:60])[C:29]4=[CH:18]3)[O:87]2)[O:80]1 |
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