| Properties | Image |
|---|
| MNX_ID | MNXM118888 |
 |
| reference | hmdb:HMDB0033754 |
| formula | C50H48O12 |
| global charge | 0 |
| mol weight | 840.922 |
| InChIKey | NYWCVTMERWKLGP-FOCLMDBBSA-N |
| InChI | InChI=1S/C50H48O12/c1-24(2)7-11-33-44(59)42-39(57)20-37(55)32(48(42)61-46(33)30-13-9-28(51)18-35(30)53)15-16-50(6)22-26(5)17-27(23-50)41-38(56)21-40(58)43-45(60)34(12-8-25(3)4)47(62-49(41)43)31-14-10-29(52)19-36(31)54/h7-10,13-21,27,51-58H,11-12,22-23H2,1-6H3/b16-15+ |
| SMILES | CC(C)=CCC1=C(C2=C(O)C=C(O)C=C2)OC2=C(/C=C/C3(C)CC(C)=CC(C4=C5OC(C6=C(O)C=C(O)C=C6)=C(CC=C(C)C)C(=O)C5=C(O)C=C4O)C3)C(O)=CC(O)=C2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C50H48O12/c1-24(2)7-11-33-44(59)42-39(57)20-37(55)32(48(42)61-46(33)30-13-9-28(51)18-35(30)53)15-16-50(6)22-26(5)17-27(23-50)41-38(56)21-40(58)43-45(60)34(12-8-25(3)4)47(62-49(41)43)31-14-10-29(52)19-36(31)54/h7-10,13-21,27,51-58H,11-12,22-23H2,1-6H3/b16-15+/t27?,50? |
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| SMILES (mnx) | [CH3:1][C:24]([CH3:2])=[CH:7][CH2:11][C:33]1=[C:46]([C:30]2=[C:35]([OH:53])[CH:18]=[C:28]([OH:51])[CH:9]=[CH:13]2)[O:61][C:48]2=[C:32](/[CH:15]=[CH:16]/[C:50]3([CH3:6])[CH2:22][C:26]([CH3:5])=[CH:17][CH:27]([C:41]4=[C:49]5[C:43](=[C:40]([OH:58])[CH:21]=[C:38]4[OH:56])[C:45](=[O:60])[C:34]([CH2:12][CH:8]=[C:25]([CH3:3])[CH3:4])=[C:47]([C:31]4=[C:36]([OH:54])[CH:19]=[C:29]([OH:52])[CH:10]=[CH:14]4)[O:62]5)[CH2:23]3)[C:37]([OH:55])=[CH:20][C:39]([OH:57])=[C:42]2[C:44]1=[O:59] |
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