| Properties | Image |
|---|
| MNX_ID | MNXM1372529 |
 |
| reference | metacycM:CPD-9464 |
| formula | C48H75O19 |
| global charge | -1 |
| mol weight | 956.109 |
| InChIKey | QZMAEZWZCGBZFK-AOJWCAIYSA-M |
| InChI | InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:43]1([CH3:2])[CH2:14][CH2:16][C@:48]2([C:42](=[O:61])[O:67][C@H:40]3[C@H:33]([OH:56])[C@@H:31]([OH:54])[C@H:29]([OH:52])[C@@H:24]([CH2:20][OH:50])[O:63]3)[CH2:17][CH2:15][C@:46]3([CH3:6])[C:21](=[CH:8][CH2:9][C@@H:26]4[C@@:45]5([CH3:5])[CH2:12][CH2:11][C@H:27]([O:64][C@H:41]6[C@H:35]([OH:58])[C@@H:36]([O:65][C@H:39]7[C@H:32]([OH:55])[C@@H:30]([OH:53])[C@@H:28]([OH:51])[C@@H:23]([CH2:19][OH:49])[O:62]7)[C@H:34]([OH:57])[C@@H:37]([C:38](=[O:59])[OH:60])[O:66]6)[C:44]([CH3:3])([CH3:4])[C@@H:25]5[CH2:10][CH2:13][C@:47]43[CH3:7])[C@@H:22]2[CH2:18]1 |
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