Allenicmytiloxanthin

Properties Image MNX_ID MNXM115138 reference lipidmapsM:LMPR01071018 formula C40H56O5 global charge 0 mol weight 616.883 InChIKey WFHXPAQOVQBWGU-WDQQZVJBSA-N InChI InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22?,32-,33-,39-,40+/m0/s1 SMILES C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C MNX internals InChI (mnx) InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22?,32-,33-,39-,40+/m0/s1 SMILES (mnx) [CH3:1][C:28](=[CH:15]\[CH:11]=[CH:12]\[CH:16]=[C:29]([CH3:2])\[CH:19]=[CH:14]\[CH:20]=[C:31]([CH3:4])\[C:34](=[CH:23]\[C:36]([C@:39]1([CH3:9])[CH2:26][C@@H:33]([OH:42])[CH2:25][C:38]1([CH3:7])[CH3:8])=[O:44])[OH:43])/[CH:17]=[CH:13]/[CH:18]=[C:30](\[CH3:3])[CH:21]=[C:22]=[C:35]1[C:37]([CH3:5])([CH3:6])[CH2:24][C@H:32]([OH:41])[CH2:27][C@@:40]1([CH3:10])[OH:45]

Parent-child relations graph

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