1.0
2010-04-08 22:04:38 UTC
2020-02-24 19:10:10 UTC
FDB000612
Didymin
From leaves of Monarda didyma (bergamot) and Citrus subspecies Didymin is found in many foods, some of which are citrus, tea, sweet orange, and grapefruit.
(S)-5,7-Dihydroxy-4'-methoxyflavanone 7-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]
4'-Methoxy-5,7-dihydroxyflavanone-7-O-rutinoside
Didymin
Isosakuranetin 7-[rhamnosyl-(1->6)-glucoside]
Isosakuranetin 7-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]
Isosakuranetin 7-O-[a-L-rhamnosyl-(1->6)-b-D-glucoside]
Isosakuranetin 7-O-[rhamnosyl-(1->6)-glucoside]
Isosakuranetin 7-rutinoside
Neoponcirin
C28H34O14
594.5612
594.194855796
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
14259-47-3
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
RMCRQBAILCLJGU-UHFFFAOYSA-N
belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
Flavonoid-7-O-glycosides
Organic compounds
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Aromatic heteropolycyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
4'-O-methylated flavonoids
5-hydroxyflavonoids
Acetals
Alkyl aryl ethers
Anisoles
Aryl alkyl ketones
Chromones
Disaccharides
Flavanones
Hydrocarbon derivatives
Methoxybenzenes
O-glycosyl compounds
Organic oxides
Oxacyclic compounds
Oxanes
Phenolic glycosides
Phenoxy compounds
Polyols
Secondary alcohols
Vinylogous acids
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Acetal
Alcohol
Alkyl aryl ether
Anisole
Aromatic heteropolycyclic compound
Aryl alkyl ketone
Aryl ketone
Benzenoid
Benzopyran
Chromane
Chromone
Disaccharide
Ether
Flavan
Flavanone
Flavonoid-7-o-glycoside
Glycosyl compound
Hydrocarbon derivative
Hydroxyflavonoid
Ketone
Methoxybenzene
Monocyclic benzene moiety
O-glycosyl compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Phenol ether
Phenolic glycoside
Phenoxy compound
Polyol
Secondary alcohol
Vinylogous acid
logp
-0.11
logs
-2.47
solubility
2.01e+00 g/l
melting_point
Mp 211-213°
logp
-0.011
pka_strongest_acidic
9.84
pka_strongest_basic
-3.6
iupac
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
average_mass
594.5612
mono_mass
594.194855796
smiles
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
formula
C28H34O14
inchi
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
inchikey
RMCRQBAILCLJGU-UHFFFAOYSA-N
polar_surface_area
214.06
refractivity
138.79
polarizability
59.41
rotatable_bond_count
7
acceptor_count
14
donor_count
7
physiological_charge
0
formal_charge
0
Specdb::NmrOneD
109678
Specdb::NmrOneD
109679
Specdb::NmrOneD
109680
Specdb::NmrOneD
109681
Specdb::NmrOneD
109682
Specdb::NmrOneD
109683
Specdb::NmrOneD
109684
Specdb::NmrOneD
109685
Specdb::NmrOneD
109686
Specdb::NmrOneD
109687
Specdb::NmrOneD
109688
Specdb::NmrOneD
109689
Specdb::NmrOneD
109690
Specdb::NmrOneD
109691
Specdb::NmrOneD
109692
Specdb::NmrOneD
109693
Specdb::NmrOneD
109694
Specdb::NmrOneD
109695
Specdb::NmrOneD
109696
Specdb::NmrOneD
109697
Specdb::CMs
24262
Specdb::CMs
41393
Specdb::CMs
283004
Specdb::CMs
443650
Specdb::CMs
443651
Specdb::CMs
443652
Specdb::CMs
443653
Specdb::CMs
443654
Specdb::CMs
443655
Specdb::CMs
443656
Specdb::CMs
443657
Specdb::CMs
443658
Specdb::CMs
443659
Specdb::CMs
443660
Specdb::CMs
443661
Specdb::CMs
443662
Specdb::CMs
443663
Specdb::CMs
443664
Specdb::CMs
443665
Specdb::CMs
443666
Specdb::CMs
443667
Specdb::CMs
443668
Specdb::CMs
443669
Specdb::CMs
443670
Specdb::CMs
443671
Specdb::MsMs
2240083
Specdb::MsMs
2241605
Specdb::MsMs
2244270
Specdb::MsMs
2245843
Specdb::MsMs
2246435
Specdb::MsMs
2247836
Specdb::MsMs
2248551
Specdb::MsMs
2249837
Specdb::MsMs
2250520
Specdb::MsMs
2251857
Specdb::MsMs
2252667
Specdb::MsMs
2254764
Specdb::MsMs
2255824
Specdb::MsMs
17771
Specdb::MsMs
17772
Specdb::MsMs
17773
Specdb::MsMs
2924692
Specdb::MsMs
2924693
Specdb::MsMs
2924694
Specdb::MsMs
11099
Specdb::MsMs
11100
Specdb::MsMs
11101
Specdb::MsMs
2781175
Specdb::MsMs
2781176
Specdb::MsMs
2781177
HMDB29482
#<Reference:0x000055567588d490>
#<Reference:0x000055567588d2d8>
Black tea
Type 1
Citrus
Unknown
generic
Grapefruit
Type 1
specific
Citrus X paradisi
37656
0.81
0.879999995
0.740000003
mg/100 g
Grapefruit/Pummelo hybrid
Type 1
specific
Citrus paradisi X Citrus maxima
37656
0.0
0.0
0.0
mg/100 g
Green tea
Type 1
Herbal tea
Type 1
Mandarin orange (Clementine, Tangerine)
Type 1
specific
Citrus reticulata
85571
2.08
2.079999976
2.079999976
mg/100 g
Red tea
Type 1
Sweet orange
Type 1
specific
Citrus sinensis
2711
3.248666
5.9375
2.295555592
mg/100 g
Tea
Type 1
specific
Camellia sinensis
4442