Castacrenin D

Properties Image MNX_ID MNXM120324 reference hmdb:HMDB0031903 formula C48H30O30 global charge 0 mol weight 1086.738 InChIKey VARQYHJHQAIRAT-UHFFFAOYSA-N InChI InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68) SMILES O=C(O)C1=CC(O)=C(O)C(O)=C1C1C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C23)C2=C(C=C(O)C(O)=C2O)C(=O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC21 MNX internals InChI (mnx) InChI=1/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)/t14?,23?,40?,41?,42? SMILES (mnx) [CH:1]1=[C:6]([C:43](=[O:67])[OH:68])[C:15]([CH:23]2[C:22]3=[C:37]([OH:64])[C:39]([OH:66])=[C:36]([OH:63])[C:21]4=[C:25]3[C:47](=[O:72])[O:77][CH:41]2[CH:42]2[CH:40]3[CH:14]([CH2:5][O:74][C:44](=[O:69])[C:7]5=[CH:2][C:11]([OH:50])=[C:27]([OH:54])[C:31]([OH:58])=[C:16]5[C:17]5=[C:8]([CH:3]=[C:12]([OH:51])[C:28]([OH:55])=[C:32]5[OH:59])[C:46](=[O:71])[O:76]3)[O:75][C:45](=[O:70])[C:9]3=[CH:4][C:13]([OH:52])=[C:29]([OH:56])[C:33]([OH:60])=[C:18]3[C:19]3=[C:24]([C:20]4=[C:35]([OH:62])[C:38]([OH:65])=[C:34]3[OH:61])[C:48](=[O:73])[O:78]2)=[C:30]([OH:57])[C:26]([OH:53])=[C:10]1[OH:49]

Parent-child relations graph

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