1.0
2010-04-08 22:11:01 UTC
2015-07-20 23:04:10 UTC
FDB013987
cis-Bixin
Principal colouring matter of Bixa orellana (annatto) seeds [DFC]
6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate
6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioic acid
6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate
6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioic acid
a-Bixin
alpha-Bixin
C.I. Natural Orange 4
cis-Bixin
Isobixin
Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate
Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioic acid
Stable bixin
C25H30O4
394.5033
394.214409448
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
bixin
6983-79-5
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
RAFGELQLHMBRHD-SLEZCNMESA-N
belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
Acyclic diterpenoids
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acids
Dicarboxylic acids and derivatives
Enoate esters
Fatty acid esters
Hydrocarbon derivatives
Long-chain fatty acids
Methyl esters
Methyl-branched fatty acids
Organic oxides
Unsaturated fatty acids
Acyclic diterpenoid
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Branched fatty acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Dicarboxylic acid or derivatives
Enoate ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Long-chain fatty acid
Methyl ester
Methyl-branched fatty acid
Organic oxide
Organic oxygen compound
Organooxygen compound
Unsaturated fatty acid
C40 isoprenoids (tetraterpenes)
carotenoic acid
dicarboxylic acid monoester
methyl ester
solid
logp
6.00
logs
-5.44
solubility
1.44e-03 g/l
melting_point
Mp 189.5-190.5°
logp
5.53
pka_strongest_acidic
5.01
pka_strongest_basic
-6.8
iupac
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
average_mass
394.5033
mono_mass
394.214409448
smiles
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O
formula
C25H30O4
inchi
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
inchikey
RAFGELQLHMBRHD-SLEZCNMESA-N
polar_surface_area
63.6
refractivity
129.05
polarizability
47.1
rotatable_bond_count
11
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::CMs
23993
Specdb::CMs
44322
Specdb::CMs
171800
Specdb::MsMs
62130
Specdb::MsMs
62131
Specdb::MsMs
62132
Specdb::MsMs
118794
Specdb::MsMs
118795
Specdb::MsMs
118796
Specdb::MsMs
2363756
Specdb::MsMs
2363757
Specdb::MsMs
2363758
Specdb::MsMs
2601794
Specdb::MsMs
2601795
Specdb::MsMs
2601796
HMDB35317
3136
#<Reference:0x0000555675a494a0>