1.0
2019-08-07 19:37:49 UTC
2020-04-06 23:39:25 UTC
FDB034580
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
C27H26O18
638.4845
638.111914028
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
PBBVWJQPAZYQDB-DBFWEQBMSA-N
belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
Benzonitriles
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzonitriles
Aromatic heteromonocyclic compounds
Aminopyrimidines and derivatives
Aniline and substituted anilines
Azacyclic compounds
Heteroaromatic compounds
Hydrocarbon derivatives
Hydropyrimidines
Imidolactams
Nitriles
Organopnictogen compounds
Secondary amines
Styrenes
m-Xylenes
Amine
Aminopyrimidine
Aniline or substituted anilines
Aromatic heteromonocyclic compound
Azacycle
Benzonitrile
Carbonitrile
Heteroaromatic compound
Hydrocarbon derivative
Hydropyrimidine
Imidolactam
M-xylene
Nitrile
Organic nitrogen compound
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Pyrimidine
Secondary amine
Styrene
Xylene
aminopyrimidine
nitrile
logp
0.93
logs
-2.17
solubility
4.35e+00 g/l
logp
-1
pka_strongest_acidic
2.6
pka_strongest_basic
-3.9
iupac
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
average_mass
638.4845
mono_mass
638.111914028
smiles
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O
formula
C27H26O18
inchi
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
inchikey
PBBVWJQPAZYQDB-DBFWEQBMSA-N
polar_surface_area
299.66
refractivity
139.19
polarizability
59.29
rotatable_bond_count
7
acceptor_count
18
donor_count
10
physiological_charge
-2
formal_charge
0
Specdb::CMs
33873
Specdb::CMs
597347
Specdb::CMs
597348
Specdb::CMs
597349
Specdb::CMs
597350
Specdb::CMs
597351
Specdb::CMs
597352
Specdb::CMs
597353
Specdb::CMs
597354
Specdb::CMs
597355
Specdb::CMs
597356
Specdb::CMs
597357
Specdb::CMs
597358
Specdb::CMs
597359
Specdb::CMs
597360
Specdb::CMs
597361
Specdb::CMs
597362
Specdb::CMs
597363
Specdb::CMs
597364
Specdb::CMs
597365
Specdb::CMs
597366
Specdb::CMs
597367
Specdb::CMs
597368
Specdb::CMs
597369
Specdb::CMs
597370
Specdb::MsMs
887998
Specdb::MsMs
887999
Specdb::MsMs
888000
Specdb::MsMs
929632
Specdb::MsMs
929633
Specdb::MsMs
929634
Specdb::MsMs
3224974
Specdb::MsMs
3224975
Specdb::MsMs
3224976
Specdb::MsMs
3224977
Specdb::MsMs
3224978
Specdb::MsMs
3224979
Specdb::NmrOneD
56912
Specdb::NmrOneD
56913
Specdb::NmrOneD
56914
Specdb::NmrOneD
56915
Specdb::NmrOneD
56916
Specdb::NmrOneD
56917
Specdb::NmrOneD
56918
Specdb::NmrOneD
56919
Specdb::NmrOneD
56920
Specdb::NmrOneD
56921
Specdb::NmrOneD
56922
Specdb::NmrOneD
56923
Specdb::NmrOneD
56924
Specdb::NmrOneD
56925
Specdb::NmrOneD
56926
Specdb::NmrOneD
56927
Specdb::NmrOneD
56928
Specdb::NmrOneD
56929
Specdb::NmrOneD
56930
Specdb::NmrOneD
56931
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823