1.0
2010-04-08 22:10:31 UTC
2018-05-29 01:02:57 UTC
FDB013089
3-Acetoxyscirpene-4,15-diol
Metabolite of Fusarium oxysporum. Mycotoxin
(3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol
(3a,4b)-3-Acetoxyscirpene-4,15-diol
3-Acetoxyscirpene-4,15-diol
C17H24O6
324.3689
324.1572885
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate
70402-13-0
CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO
InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3
NFFRTZSZVQIMDJ-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Wax monoesters
logp
0.53
logs
-1.87
solubility
4.41e+00 g/l
logp
-0.064
pka_strongest_acidic
13.51
pka_strongest_basic
-2.8
iupac
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate
average_mass
324.3689
mono_mass
324.1572885
smiles
CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO
formula
C17H24O6
inchi
InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3
inchikey
NFFRTZSZVQIMDJ-UHFFFAOYSA-N
polar_surface_area
88.52
refractivity
79.95
polarizability
33.44
rotatable_bond_count
3
acceptor_count
5
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::CMs
26120
Specdb::CMs
43938
Specdb::CMs
168191
Specdb::NmrOneD
126718
Specdb::NmrOneD
126719
Specdb::NmrOneD
126720
Specdb::NmrOneD
126721
Specdb::NmrOneD
126722
Specdb::NmrOneD
126723
Specdb::NmrOneD
126724
Specdb::NmrOneD
126725
Specdb::NmrOneD
126726
Specdb::NmrOneD
126727
Specdb::NmrOneD
126728
Specdb::NmrOneD
126729
Specdb::NmrOneD
126730
Specdb::NmrOneD
126731
Specdb::NmrOneD
126732
Specdb::NmrOneD
126733
Specdb::NmrOneD
126734
Specdb::NmrOneD
126735
Specdb::NmrOneD
126736
Specdb::NmrOneD
126737
Specdb::MsMs
45927
Specdb::MsMs
45928
Specdb::MsMs
45929
Specdb::MsMs
123225
Specdb::MsMs
123226
Specdb::MsMs
123227
Specdb::MsMs
2448084
Specdb::MsMs
2448085
Specdb::MsMs
2448086
Specdb::MsMs
2517921
Specdb::MsMs
2517922
Specdb::MsMs
2517923
HMDB34576
#<Reference:0x0000555675ad3a60>