PFAS
Global PFAS Screening Tool
No. of Substances: 18960
(3I(2),4I+/-,16I+/-)-17-Carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid
CAS Number: 210426-59-8
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
Molecular formula: C48H74O20
Molecular weight: 971.1
InChI: InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,32+,33?,34-,35-,36-,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1
InChIKey: QRMHDTDMGJTOJK-PYUDFNAISA-N
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3C([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)C=O)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)C(=O)O)O)O)O)O
EINECS: -
