| Properties | Image |
|---|
| MNX_ID | MNXM1368264 |
 |
| reference | metacycM:CPD-16599 |
| formula | C54H80O21 |
| global charge | 0 |
| mol weight | 1065.213 |
| InChIKey | WFOVENUXZAPSIJ-TZLKGKMXSA-N |
| InChI | InChI=1S/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1 |
| SMILES | C[C@]1(CO)[C@@H]2CC[C@]3(C)[C@H](C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C=O)[C@@H](OC(=O)C6=CC=CC=C6)C[C@]4(C)[C@@H](O)C[C@]53C)[C@@]2(C)CC[C@@H]1O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:48]1([CH:23]=[O:57])[CH2:17][C@@H:31]2[C@:50]([CH3:3])([CH2:19][C@@H:35]1[O:72][C:44]([C:25]1=[CH:10][CH:8]=[CH:7][CH:9]=[CH:11]1)=[O:67])[C@@H:32]([OH:59])[CH2:18][C@@:53]1([CH3:6])[C@:52]3([CH3:5])[CH2:15][CH2:12][C@@H:29]4[C@:49]([CH3:2])([CH2:14][CH2:13][C@H:33]([O:73][C@H:47]5[C@H:43]([O:74][C@H:46]6[C@H:42]([OH:66])[C@@H:40]([OH:64])[C@H:37]([OH:61])[C@@H:27]([CH2:21][OH:56])[O:70]6)[C@@H:38]([OH:62])[C@@H:28]([O:71][C@H:45]6[C@H:41]([OH:65])[C@@H:39]([OH:63])[C@H:36]([OH:60])[C@@H:26]([CH2:20][OH:55])[O:69]6)[CH2:22][O:68]5)[C@@:51]4([CH3:4])[CH2:24][OH:58])[C@H:30]3[CH2:16][C@@H:34]3[C@:54]21[O:75]3 |
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