erinacine D

Properties Image MNX_ID MNXM125361 reference metacycM:CPD-26060 formula C27H42O7 global charge 0 mol weight 478.626 InChIKey ZQHNREXELVXBCG-KBJJTCPASA-N InChI InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3/t18?,19-,20?,21+,23+,24-,25?,26-,27-/m1/s1 SMILES CCOC1CC2C3=C(C(C)C)CC[C@]3(C)CC[C@@]2(C)[C@@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1C=O MNX internals InChI (mnx) InChI=1/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3/t18?,19-,20?,21+,23+,24-,25?,26-,27-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][O:32][CH:20]1[CH2:12][CH:18]2[C:22]3=[C:17]([CH:15]([CH3:2])[CH3:3])[CH2:7][CH2:8][C@:26]3([CH3:4])[CH2:9][CH2:10][C@@:27]2([CH3:5])[C@@H:21]([O:34][CH:25]2[C@H:24]([OH:31])[C@@H:23]([OH:30])[C@H:19]([OH:29])[CH2:14][O:33]2)[CH:11]=[C:16]1[CH:13]=[O:28]

Parent-child relations graph

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