| Properties | Image |
|---|
| MNX_ID | MNXM108195 |
 |
| reference | metacycM:CPD-14350 |
| formula | C40H56O18 |
| global charge | 0 |
| mol weight | 824.87 |
| InChIKey | RKLDIEYPAUHSIH-ZJQPTLEKSA-N |
| InChI | InChI=1S/C40H56O18/c1-14-22(42)10-20-8-19-9-21(37(52-7)36(49)31(44)15(2)41)38(35(48)29(19)34(47)28(20)30(14)43)58-26-12-23(32(45)17(4)54-26)56-25-11-24(33(46)16(3)53-25)57-27-13-40(6,51)39(50)18(5)55-27/h8,10,15-18,21,23-27,31-33,37-39,41-47,50-51H,9,11-13H2,1-7H3/t15-,16-,17-,18-,21+,23-,24-,25+,26+,27+,31+,32-,33+,37+,38+,39-,40+/m1/s1 |
| SMILES | CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(=C2)C=C(O)C(C)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C40H56O18/c1-14-22(42)10-20-8-19-9-21(37(52-7)36(49)31(44)15(2)41)38(35(48)29(19)34(47)28(20)30(14)43)58-26-12-23(32(45)17(4)54-26)56-25-11-24(33(46)16(3)53-25)57-27-13-40(6,51)39(50)18(5)55-27/h8,10,15-18,21,23-27,31-33,37-39,41-47,50-51H,9,11-13H2,1-7H3/t15-,16-,17-,18-,21+,23-,24-,25+,26+,27+,31+,32-,33+,37+,38+,39-,40+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:14]1=[C:22]([OH:42])[CH:10]=[C:20]2[CH:8]=[C:19]3[CH2:9][C@@H:21]([C@@H:37]([C:36]([C@H:31]([C@@H:15]([CH3:2])[OH:41])[OH:44])=[O:49])[O:52][CH3:7])[C@H:38]([O:58][C@H:26]4[CH2:12][C@@H:23]([O:56][C@H:25]5[CH2:11][C@@H:24]([O:57][C@H:27]6[CH2:13][C@:40]([CH3:6])([OH:51])[C@H:39]([OH:50])[C@@H:18]([CH3:5])[O:55]6)[C@@H:33]([OH:46])[C@@H:16]([CH3:3])[O:53]5)[C@H:32]([OH:45])[C@@H:17]([CH3:4])[O:54]4)[C:35](=[O:48])[C:29]3=[C:34]([OH:47])[C:28]2=[C:30]1[OH:43] |
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