1.0
2010-04-08 22:12:27 UTC
2019-11-26 03:13:16 UTC
FDB016454
Diosmetin 3,8-di-C-glucoside
Isolated from peelings of Citrus sinensis (orange). Diosmetin 3,8-di-C-glucoside is found in sweet orange and citrus.
3,8-Di-C-glucopyranosyldiosmetin
3,8-Diglucopyranosyl-3',5,7-trihydroxy-4'-methoxyflavone
3,8-Diglucopyranosyldiosmetin
3,8-Diglucosyldiosmetin
Diosmetin 3,8-di-C-glucoside
C28H32O16
624.5441
624.169034976
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
97218-32-1
COC1=C(O)C=C(C=C1)C1=C(C2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O
InChI=1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3
OZSVEJJFZRCNON-UHFFFAOYSA-N
belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
Flavonoid 8-C-glycosides
Organic compounds
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Aromatic heteropolycyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
3'-hydroxyflavonoids
4'-O-methylated flavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Alkyl aryl ethers
Anisoles
C-glycosyl compounds
Chromones
Dialkyl ethers
Flavones
Heteroaromatic compounds
Hexoses
Hydrocarbon derivatives
Methoxybenzenes
Methoxyphenols
Organic oxides
Oxacyclic compounds
Oxanes
Phenolic glycosides
Phenoxy compounds
Polyols
Primary alcohols
Pyranones and derivatives
Secondary alcohols
Vinylogous acids
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
3'-hydroxyflavonoid
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Alcohol
Alkyl aryl ether
Anisole
Aromatic heteropolycyclic compound
Benzenoid
Benzopyran
C-glycosyl compound
Chromone
Dialkyl ether
Ether
Flavone
Flavonoid-8-c-glycoside
Glycosyl compound
Heteroaromatic compound
Hexose monosaccharide
Hydrocarbon derivative
Hydroxyflavonoid
Methoxybenzene
Methoxyphenol
Monocyclic benzene moiety
Monosaccharide
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Phenol
Phenol ether
Phenolic glycoside
Phenoxy compound
Polyol
Primary alcohol
Pyran
Pyranone
Secondary alcohol
Vinylogous acid
logp
-0.93
logs
-1.92
solubility
7.54e+00 g/l
logp
-3.1
pka_strongest_acidic
6.14
pka_strongest_basic
-3.6
iupac
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
average_mass
624.5441
mono_mass
624.169034976
smiles
COC1=C(O)C=C(C=C1)C1=C(C2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O
formula
C28H32O16
inchi
InChI=1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3
inchikey
OZSVEJJFZRCNON-UHFFFAOYSA-N
polar_surface_area
276.52
refractivity
144.93
polarizability
59.01
rotatable_bond_count
6
acceptor_count
16
donor_count
11
physiological_charge
-1
formal_charge
0
Specdb::CMs
9399
Specdb::CMs
557174
Specdb::CMs
557175
Specdb::CMs
557176
Specdb::CMs
557177
Specdb::CMs
557178
Specdb::CMs
557179
Specdb::CMs
557180
Specdb::CMs
557181
Specdb::CMs
557182
Specdb::CMs
557183
Specdb::CMs
557184
Specdb::CMs
557185
Specdb::CMs
557186
Specdb::CMs
557187
Specdb::CMs
557188
Specdb::CMs
557189
Specdb::CMs
557190
Specdb::CMs
557191
Specdb::CMs
557192
Specdb::CMs
557193
Specdb::CMs
557194
Specdb::CMs
557195
Specdb::CMs
557196
Specdb::CMs
557197
Specdb::MsMs
90117
Specdb::MsMs
90118
Specdb::MsMs
90119
Specdb::MsMs
153201
Specdb::MsMs
153202
Specdb::MsMs
153203
Specdb::MsMs
3047810
Specdb::MsMs
3047811
Specdb::MsMs
3047812
Specdb::MsMs
3095599
Specdb::MsMs
3095600
Specdb::MsMs
3095601
Specdb::NmrOneD
140570
Specdb::NmrOneD
140571
Specdb::NmrOneD
140572
Specdb::NmrOneD
140573
Specdb::NmrOneD
140574
Specdb::NmrOneD
140575
Specdb::NmrOneD
140576
Specdb::NmrOneD
140577
Specdb::NmrOneD
140578
Specdb::NmrOneD
140579
Specdb::NmrOneD
140580
Specdb::NmrOneD
140581
Specdb::NmrOneD
140582
Specdb::NmrOneD
140583
Specdb::NmrOneD
140584
Specdb::NmrOneD
140585
Specdb::NmrOneD
140586
Specdb::NmrOneD
140587
Specdb::NmrOneD
140588
Specdb::NmrOneD
140589
HMDB37409
#<Reference:0x0000555675e8f7d0>
Citrus
Unknown
generic
Sweet orange
Type 1
specific
Citrus sinensis
2711