rhamnosyl tetracyclic spinosyn pseudoaglycone

Properties Image MNX_ID MNXM97605 reference metacycM:CPD-14631 formula C30H44O9 global charge 0 mol weight 548.673 InChIKey IDLAOOFFVYMLHU-NTRHVAJKSA-N InChI InChI=1S/C30H44O9/c1-4-17-6-5-7-24(31)14(2)26(33)23-12-21-19(22(23)13-25(32)38-17)9-8-16-10-18(11-20(16)21)39-30-29(36)28(35)27(34)15(3)37-30/h8-9,12,14-22,24,27-31,34-36H,4-7,10-11,13H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21-,22+,24+,27+,28-,29-,30+/m1/s1 SMILES CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@@H]34)[C@@H]2CC(=O)O1 MNX internals InChI (mnx) InChI=1/C30H44O9/c1-4-17-6-5-7-24(31)14(2)26(33)23-12-21-19(22(23)13-25(32)38-17)9-8-16-10-18(11-20(16)21)39-30-29(36)28(35)27(34)15(3)37-30/h8-9,12,14-22,24,27-31,34-36H,4-7,10-11,13H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21-,22+,24+,27+,28-,29-,30+/m1/s1 SMILES (mnx) [CH3:1][CH2:4][C@H:17]1[CH2:6][CH2:5][CH2:7][C@H:24]([OH:31])[C@@H:14]([CH3:2])[C:26](=[O:33])[C:23]2=[CH:12][C@@H:21]3[C@@H:19]([CH:9]=[CH:8][C@@H:16]4[CH2:10][C@@H:18]([O:39][C@H:30]5[C@H:29]([OH:36])[C@H:28]([OH:35])[C@@H:27]([OH:34])[C@H:15]([CH3:3])[O:37]5)[CH2:11][C@H:20]43)[C@@H:22]2[CH2:13][C:25](=[O:32])[O:38]1

Parent-child relations graph

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