| Properties | Image |
|---|
| MNX_ID | MNXM146544 |
 |
| reference | metacycM:CPD-16623 |
| formula | C47H76O20 |
| global charge | 0 |
| mol weight | 961.105 |
| InChIKey | WDHZXDLRQGPOGR-WGJSNZCWSA-N |
| InChI | InChI=1S/C47H76O20/c1-41(18-50)12-25-43(3,13-26(41)52)27(53)14-46(6)45(5)10-7-23-42(2,24(45)11-29-47(25,46)67-29)9-8-28(44(23,4)19-51)65-40-37(66-39-36(60)34(58)31(55)21(16-49)63-39)32(56)22(17-61-40)64-38-35(59)33(57)30(54)20(15-48)62-38/h18,20-40,48-49,51-60H,7-17,19H2,1-6H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-/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](O)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/C47H76O20/c1-41(18-50)12-25-43(3,13-26(41)52)27(53)14-46(6)45(5)10-7-23-42(2,24(45)11-29-47(25,46)67-29)9-8-28(44(23,4)19-51)65-40-37(66-39-36(60)34(58)31(55)21(16-49)63-39)32(56)22(17-61-40)64-38-35(59)33(57)30(54)20(15-48)62-38/h18,20-40,48-49,51-60H,7-17,19H2,1-6H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:41]1([CH:18]=[O:50])[CH2:12][C@@H:25]2[C@:43]([CH3:3])([CH2:13][C@@H:26]1[OH:52])[C@@H:27]([OH:53])[CH2:14][C@@:46]1([CH3:6])[C@:45]3([CH3:5])[CH2:10][CH2:7][C@@H:23]4[C@:42]([CH3:2])([CH2:9][CH2:8][C@H:28]([O:65][C@H:40]5[C@H:37]([O:66][C@H:39]6[C@H:36]([OH:60])[C@@H:34]([OH:58])[C@H:31]([OH:55])[C@@H:21]([CH2:16][OH:49])[O:63]6)[C@@H:32]([OH:56])[C@@H:22]([O:64][C@H:38]6[C@H:35]([OH:59])[C@@H:33]([OH:57])[C@H:30]([OH:54])[C@@H:20]([CH2:15][OH:48])[O:62]6)[CH2:17][O:61]5)[C@@:44]4([CH3:4])[CH2:19][OH:51])[C@H:24]3[CH2:11][C@@H:29]3[C@:47]21[O:67]3 |
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