2',2'-dihydroxy-2-oxospirilloxanthin

Properties Image MNX_ID MNXM147736 reference chebi:91230 formula C42H58O5 global charge 0 mol weight 642.921 InChIKey PMHQKXGSEPQTLQ-MRPVJXBNSA-N InChI InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ SMILES COC(C)(C)C(=O)/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(O)(O)C(C)(C)OC MNX internals InChI (mnx) InChI=1/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ SMILES (mnx) [CH3:1][C:33](=[CH:19]\[CH:13]=[CH:14]\[CH:20]=[C:34]([CH3:2])\[CH:22]=[CH:16]\[CH:24]=[C:36]([CH3:4])\[CH:26]=[CH:18]\[CH:28]=[C:38]([CH3:6])\[CH:31]=[CH:32]\[C:42]([C:41]([CH3:9])([CH3:10])[O:47][CH3:12])([OH:44])[OH:45])/[CH:21]=[CH:15]/[CH:23]=[C:35]([CH3:3])/[CH:25]=[CH:17]/[CH:27]=[C:37]([CH3:5])/[CH:29]=[CH:30]/[C:39]([C:40]([CH3:7])([CH3:8])[O:46][CH3:11])=[O:43]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0