Cheirotoxol

Properties Image MNX_ID MNXM120446 reference chebi:187678 formula C35H54O15 global charge 0 mol weight 714.802 InChIKey PHMHHZLBZSMXTG-UHFFFAOYSA-N InChI InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 SMILES CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3/t16?,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35? SMILES (mnx) [CH3:1][CH:16]1[CH:29]([O:50][CH:31]2[CH:27]([OH:42])[CH:25]([OH:40])[CH:24]([OH:39])[CH:22]([CH2:13][OH:36])[O:49]2)[CH:26]([OH:41])[CH:28]([OH:43])[CH:30]([O:48][CH:18]2[CH2:3][CH2:8][C:33]3([CH2:15][OH:37])[CH:20]4[CH2:4][CH2:7][C:32]5([CH3:2])[CH:19]([C:17]6=[CH:11][C:23](=[O:38])[O:46][CH2:14]6)[CH2:6][CH2:10][C:35]5([OH:45])[CH:21]4[CH2:5][CH2:9][C:34]3([OH:44])[CH2:12]2)[O:47]1

Parent-child relations graph

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