MetaboLights
NA
Identification
IUPAC Names
sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)
Molecular Formula
C40H60BNaO14
Mass
798.69677
Monoisotopic Mass
798.39738
Charge
0
InChI
InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1
InChIKey
GEIYDRPAWIMINR-ZDKANEFWSA-N
SMILES
[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\C=C\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\C=C\1)O5)[C@@H](C)O2
Synonyms
aplasmomycin