| Properties | Image |
|---|
| MNX_ID | MNXM127639 |
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| reference | hmdb:HMDB0030887 |
| formula | C42H72O14 |
| global charge | 0 |
| mol weight | 801.024 |
| InChIKey | QBGJMXNDMOZGPR-MHWRWJLKSA-N |
| InChI | InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+ |
| SMILES | CC(C)C(O)/C=C/C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
MNX internals
| InChI (mnx) | InChI=1/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42? |
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| SMILES (mnx) | [CH3:1][CH:20]([CH3:2])[CH:22](/[CH:10]=[CH:16]/[C:42]([CH3:8])([CH:21]1[CH2:9][CH2:14][C:41]2([CH3:7])[CH:29]1[CH:23]([OH:46])[CH2:17][CH:27]1[C:39]3([CH3:5])[CH2:13][CH2:12][CH:28]([O:55][CH:36]4[CH:34]([OH:51])[CH:32]([OH:49])[CH:30]([OH:47])[CH:24]([CH2:18][OH:43])[O:53]4)[C:38]([CH3:3])([CH3:4])[CH:26]3[CH2:11][CH2:15][C:40]12[CH3:6])[O:56][CH:37]1[CH:35]([OH:52])[CH:33]([OH:50])[CH:31]([OH:48])[CH:25]([CH2:19][OH:44])[O:54]1)[OH:45] |
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