Periandrin I

Properties Image MNX_ID MNXM129165 reference hmdb:HMDB0034522 formula C42H62O16 global charge 0 mol weight 822.942 InChIKey XNLFIERPGXTDDP-UHFFFAOYSA-N InChI InChI=1S/C42H62O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17-19,21-31,34-35,44-48H,7-16H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) SMILES CC1(C(=O)O)C=C2C3CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1 MNX internals InChI (mnx) InChI=1/C42H62O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17-19,21-31,34-35,44-48H,7-16H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,38?,39?,40?,41?,42? SMILES (mnx) [CH3:1][C:37]1([CH3:2])[CH:21]2[CH2:9][CH2:11][C:41]3([CH3:6])[CH:22]([CH2:8][CH2:7][CH:19]4[C:20]5=[CH:17][C:39]([CH3:4])([C:36](=[O:53])[OH:54])[CH2:14][CH2:13][C:38]5([CH3:3])[CH2:15][CH2:16][C:40]43[CH3:5])[C:42]2([CH:18]=[O:43])[CH2:12][CH2:10][CH:23]1[O:55][CH:35]1[CH:31]([O:58][CH:34]2[CH:28]([OH:48])[CH:24]([OH:44])[CH:25]([OH:45])[CH:29]([C:32](=[O:49])[OH:50])[O:56]2)[CH:27]([OH:47])[CH:26]([OH:46])[CH:30]([C:33](=[O:51])[OH:52])[O:57]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0