Heteroxanthin

Properties Image MNX_ID MNXM126452 reference hmdb:HMDB0036873 formula C40H56O4 global charge 0 mol weight 600.884 InChIKey ZEXQVPRPMQVOFT-RQCOEWNJSA-N InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+ SMILES CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O)C1 MNX internals InChI (mnx) InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34?,35?,39?,40? SMILES (mnx) [CH3:1][C:29](=[CH:15]\[CH:11]=[CH:12]\[CH:16]=[C:30]([CH3:2])\[CH:18]=[CH:14]\[CH:20]=[C:32]([CH3:4])\[CH:23]=[CH:24]\[C:40]1([OH:44])[C:38]([CH3:8])([CH3:9])[CH2:27][CH:35]([OH:42])[CH2:28][C:39]1([CH3:10])[OH:43])/[CH:17]=[CH:13]/[CH:19]=[C:31](\[CH3:3])[C:21]#[C:22][C:36]1=[C:33]([CH3:5])[CH2:25][CH:34]([OH:41])[CH2:26][C:37]1([CH3:6])[CH3:7]

Parent-child relations graph

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