rhamnosyl tricyclic spinosyn pseudoaglycone

Properties Image MNX_ID MNXM97606 reference metacycM:CPD-14630 formula C30H44O9 global charge 0 mol weight 548.673 InChIKey XLNHRKMLLJUXMU-RFCQDVLTSA-N InChI InChI=1S/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1 SMILES CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1 MNX internals InChI (mnx) InChI=1/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1 SMILES (mnx) [CH3:1][CH2:4][C@H:20]1[CH2:6][CH2:5][CH2:7][C@H:24]([OH:31])[C@@H:16]([CH3:2])[C:25](=[O:32])/[CH:12]=[CH:11]/[C@@H:22]2[C@@H:18]([CH:8]=[CH:9][C@@H:19]3[CH2:14][C@@H:21]([O:39][C@H:30]4[C@H:29]([OH:36])[C@H:28]([OH:35])[C@@H:27]([OH:34])[C@H:17]([CH3:3])[O:37]4)[CH2:15][C@H:23]32)/[CH:10]=[CH:13]/[C:26](=[O:33])[O:38]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0