monoanhydrobacterioruberin

Properties Image MNX_ID MNXM148357 reference chebi:87122 formula C50H74O3 global charge 0 mol weight 723.139 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 SMILES CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O MNX internals InChI (mnx) InChI=1/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 SMILES (mnx) [CH3:1][C:39]([CH3:2])=[CH:31][CH2:34][C@@H:46](/[CH:35]=[CH:32]/[C:44]([CH3:7])=[CH:29]/[CH:19]=[CH:27]/[C:42]([CH3:5])=[CH:25]/[CH:17]=[CH:23]/[C:40]([CH3:3])=[CH:21]/[CH:15]=[CH:16]/[CH:22]=[C:41]([CH3:4])/[CH:24]=[CH:18]/[CH:26]=[C:43]([CH3:6])/[CH:28]=[CH:20]/[CH:30]=[C:45]([CH3:8])/[CH:33]=[CH:36]/[C@H:47]([CH2:37][CH2:38][C:48]([CH3:9])([CH3:10])[OH:51])[C:50]([CH3:13])([CH3:14])[OH:53])[C:49]([CH3:11])([CH3:12])[OH:52]

Parent-child relations graph

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