| Properties | Image |
|---|
| MNX_ID | MNXM106046 |
 |
| reference | chebi:70057 |
| formula | C55H72O20 |
| global charge | 0 |
| mol weight | 1053.161 |
| InChIKey | JRNYSTBRLOBYJT-BAFVABHDSA-N |
| InChI | InChI=1S/C55H72O20/c1-23-17-30-11-12-32-49(47(30)34(57)18-23)53(63)31-9-8-10-38(48(31)52(32)62)71-44-20-36(59)55(29(7)69-44)75-46-22-40(51(61)27(5)67-46)73-42-16-14-37(25(3)65-42)70-43-19-35(58)54(28(6)68-43)74-45-21-39(50(60)26(4)66-45)72-41-15-13-33(56)24(2)64-41/h8-12,17-18,24-29,33,35-37,39-46,50-51,54-61H,13-16,19-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,33-,35+,36+,37-,39+,40+,41-,42-,43-,44-,45-,46-,50+,51+,54+,55+/m0/s1 |
| SMILES | CC1=CC(O)=C2C(=C1)C=CC1=C2C(=O)C2=C(C1=O)C(O[C@H]1C[C@@H](O)[C@H](O[C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O[C@H]7CC[C@H](O)[C@H](C)O7)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](C)O1)=CC=C2 |
MNX internals
| InChI (mnx) | InChI=1/C55H72O20/c1-23-17-30-11-12-32-49(47(30)34(57)18-23)53(63)31-9-8-10-38(48(31)52(32)62)71-44-20-36(59)55(29(7)69-44)75-46-22-40(51(61)27(5)67-46)73-42-16-14-37(25(3)65-42)70-43-19-35(58)54(28(6)68-43)74-45-21-39(50(60)26(4)66-45)72-41-15-13-33(56)24(2)64-41/h8-12,17-18,24-29,33,35-37,39-46,50-51,54-61H,13-16,19-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,33-,35+,36+,37-,39+,40+,41-,42-,43-,44-,45-,46-,50+,51+,54+,55+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:23]1=[CH:17][C:30]2=[C:47]([C:34]([OH:57])=[CH:18]1)[C:49]1=[C:32]([CH:12]=[CH:11]2)[C:52](=[O:62])[C:48]2=[C:31]([CH:9]=[CH:8][CH:10]=[C:38]2[O:71][C@H:44]2[CH2:20][C@@H:36]([OH:59])[C@H:55]([O:75][C@H:46]3[CH2:22][C@@H:40]([O:73][C@H:42]4[CH2:16][CH2:14][C@H:37]([O:70][C@H:43]5[CH2:19][C@@H:35]([OH:58])[C@H:54]([O:74][C@H:45]6[CH2:21][C@@H:39]([O:72][C@H:41]7[CH2:15][CH2:13][C@H:33]([OH:56])[C@H:24]([CH3:2])[O:64]7)[C@H:50]([OH:60])[C@@H:26]([CH3:4])[O:66]6)[C@@H:28]([CH3:6])[O:68]5)[C@H:25]([CH3:3])[O:65]4)[C@H:51]([OH:61])[C@@H:27]([CH3:5])[O:67]3)[C@@H:29]([CH3:7])[O:69]2)[C:53]1=[O:63] |
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