1.0
2010-04-08 22:12:12 UTC
2019-11-26 03:12:39 UTC
FDB016036
Katononic acid
Constituent of Sandoricum koetjape (santol). Katononic acid is found in fruits.
3-Oxo-12-oleanen-29-oic acid
Katononic acid
C30H46O3
454.6844
454.344695338
2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid
76094-29-6
CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)
CGZZFWMLSVHLFZ-UHFFFAOYSA-N
logp
7.21
logs
-6.06
solubility
3.96e-04 g/l
melting_point
Mp 246-249°
logp
7.16
pka_strongest_acidic
4.62
pka_strongest_basic
-7.5
iupac
2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
average_mass
454.6844
mono_mass
454.344695338
smiles
CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O
formula
C30H46O3
inchi
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)
inchikey
CGZZFWMLSVHLFZ-UHFFFAOYSA-N
polar_surface_area
54.37
refractivity
132.8
polarizability
54.27
rotatable_bond_count
1
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::CMs
19058
Specdb::CMs
45202
Specdb::CMs
174355
Specdb::MsMs
56400
Specdb::MsMs
56401
Specdb::MsMs
56402
Specdb::MsMs
111807
Specdb::MsMs
111808
Specdb::MsMs
111809
Specdb::MsMs
2329449
Specdb::MsMs
2329450
Specdb::MsMs
2329451
Specdb::MsMs
2636194
Specdb::MsMs
2636195
Specdb::MsMs
2636196
HMDB37054
#<Reference:0x0000555674115d58>
Fruits
Unknown
generic