1.0
2010-04-08 22:05:16 UTC
2020-02-24 19:10:26 UTC
FDB002178
1,2-Disinapoylgentiobiose
Constituent of broccoli florets (Brassica oleracea variety italica). 1,2-Disinapoylgentiobiose is found in broccoli and brassicas.
1,2-Disinapoylgentiobiose
C34H42O19
754.6859
754.232029162
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+
MBGNTECDWBKCKH-KQQUZDAGSA-N
belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.
Hydroxycinnamic acid glycosides
Organic compounds
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Aromatic heteromonocyclic compounds
Acetals
Alkyl aryl ethers
Anisoles
Carbonyl compounds
Coumaric acids and derivatives
Dicarboxylic acids and derivatives
Dimethoxybenzenes
Disaccharides
Enoate esters
Fatty acid esters
Hydrocarbon derivatives
Methoxyphenols
O-cinnamoyl glycosides
O-glycosyl compounds
Organic oxides
Oxacyclic compounds
Oxanes
Phenoxy compounds
Polyols
Primary alcohols
Secondary alcohols
Styrenes
Acetal
Alcohol
Alkyl aryl ether
Alpha,beta-unsaturated carboxylic ester
Anisole
Aromatic heteromonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Cinnamic acid ester
Coumaric acid or derivatives
Dicarboxylic acid or derivatives
Dimethoxybenzene
Disaccharide
Enoate ester
Ether
Fatty acid ester
Fatty acyl
Glycosyl compound
Hydrocarbon derivative
Hydroxycinnamic acid glycoside
M-dimethoxybenzene
Methoxybenzene
Methoxyphenol
Monocyclic benzene moiety
O-cinnamoyl glycoside
O-glycosyl compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Phenol
Phenol ether
Phenoxy compound
Polyol
Primary alcohol
Secondary alcohol
Styrene
logp
0.89
logs
-3.35
solubility
3.36e-01 g/l
logp
0.13
pka_strongest_acidic
8.99
pka_strongest_basic
-3
iupac
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
average_mass
754.6859
mono_mass
754.232029162
smiles
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O
formula
C34H42O19
inchi
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+
inchikey
MBGNTECDWBKCKH-KQQUZDAGSA-N
polar_surface_area
279.05
refractivity
177.29
polarizability
75.62
rotatable_bond_count
16
acceptor_count
17
donor_count
8
physiological_charge
0
formal_charge
0
Specdb::CMs
67242
Specdb::CMs
779124
Specdb::CMs
779125
Specdb::CMs
779126
Specdb::CMs
779127
Specdb::CMs
779128
Specdb::CMs
779129
Specdb::CMs
779130
Specdb::CMs
779131
Specdb::CMs
779132
Specdb::CMs
779133
Specdb::CMs
779134
Specdb::CMs
779135
Specdb::CMs
779136
Specdb::CMs
779137
Specdb::CMs
779138
Specdb::CMs
779139
Specdb::CMs
779140
Specdb::CMs
779141
Specdb::CMs
779142
Specdb::CMs
779143
Specdb::CMs
779144
Specdb::CMs
779145
Specdb::CMs
779146
Specdb::CMs
779147
Specdb::MsMs
44874
Specdb::MsMs
44875
Specdb::MsMs
44876
Specdb::MsMs
162333
Specdb::MsMs
162334
Specdb::MsMs
162335
Specdb::MsMs
2307282
Specdb::MsMs
2307283
Specdb::MsMs
2307284
Specdb::MsMs
2654459
Specdb::MsMs
2654460
Specdb::MsMs
2654461
HMDB30335
#<Reference:0x000055567553ee60>
Brassicas
Unknown
generic
3705
Broccoli
Type 1
specific
Brassica oleracea var. italica
36774
0.6338
1.267600005
0.0
mg/100 g