| Properties | Image |
|---|
| MNX_ID | MNXM1108453 |
 |
| reference | hmdb:HMDB0033491 |
| formula | C47H70O14 |
| global charge | 0 |
| mol weight | 859.063 |
| InChIKey | PTKFEDGHUVZLPL-QSCLRLNNSA-N |
| InChI | InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21- |
| SMILES | CC1=C/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(C5(O)OCCC(C)C5O)OC4\C=C/1)O2)O3 |
MNX internals
| InChI (mnx) | InChI=1/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21-/t27?,28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46?,47? |
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| SMILES (mnx) | [CH3:1][C:26]1=[CH:21]/[CH:27]([CH3:2])[CH2:23][C:42]2([CH3:5])[CH2:16][CH2:13][CH:36]([C:46]34[CH2:19][CH2:18][C:43]([CH3:6])([CH2:25][CH:35]([CH:38]5[C:30](=[O:48])[CH2:24][C:44]([CH3:7])([CH:40]([OH:50])[CH:33]6[CH2:12][CH2:17][C:45]7([CH2:15][CH2:8][CH2:9][CH:31]([CH:29]([CH3:4])[C:41](=[O:51])[O:55][CH:34]8[CH2:22][CH:37]([C:47]9([OH:52])[CH:39]([OH:49])[CH:28]([CH3:3])[CH2:14][CH2:20][O:53]9)[O:54][CH:32]8\[CH:11]=[CH:10]/1)[O:56]7)[O:57]6)[O:60]5)[O:58]3)[O:61]4)[O:59]2 |
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