1.0
2020-04-20 19:59:43 UTC
2020-04-21 18:03:38 UTC
FDB112368
Neolactotetraose
C26H45NO21
707.632
707.248407473
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1
IEQCXFNWPAHHQR-OEMKBTDYSA-N
logp
-2.57
logs
-0.52
solubility
2.14e+02 g/l
logp
-8.5
pka_strongest_acidic
11.16
pka_strongest_basic
-3.7
iupac
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
average_mass
707.632
mono_mass
707.248407473
smiles
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
formula
C26H45NO21
inchi
InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1
inchikey
IEQCXFNWPAHHQR-OEMKBTDYSA-N
polar_surface_area
356.7
refractivity
144.26
polarizability
67.28
rotatable_bond_count
11
acceptor_count
21
donor_count
14
physiological_charge
0
formal_charge
0
Specdb::MsMs
2825830
Specdb::MsMs
2825831
Specdb::MsMs
2825832
Specdb::MsMs
2856684
Specdb::MsMs
2856685
Specdb::MsMs
2856686
Specdb::CMs
753167
Specdb::CMs
753168
Specdb::CMs
753169
Specdb::CMs
753170
Specdb::CMs
753171
Specdb::CMs
753172
Specdb::CMs
753173
Specdb::CMs
753174
Specdb::CMs
753175
Specdb::CMs
753176
Specdb::CMs
753177
Specdb::CMs
753178
Specdb::CMs
753179
Specdb::CMs
753180
Specdb::CMs
753181
Specdb::CMs
753182
Specdb::CMs
753183
Specdb::CMs
753184
Specdb::CMs
753185
Specdb::CMs
753186
Specdb::CMs
753187
Specdb::CMs
753188
Specdb::CMs
753189
Specdb::CMs
753190
Specdb::CMs
753191
Specdb::NmrOneD
80912
Specdb::NmrOneD
80913
Specdb::NmrOneD
80914
Specdb::NmrOneD
80915
Specdb::NmrOneD
80916
Specdb::NmrOneD
80917
Specdb::NmrOneD
80918
Specdb::NmrOneD
80919
Specdb::NmrOneD
80920
Specdb::NmrOneD
80921
Specdb::NmrOneD
80922
Specdb::NmrOneD
80923
Specdb::NmrOneD
80924
Specdb::NmrOneD
80925
Specdb::NmrOneD
80926
Specdb::NmrOneD
80927
Specdb::NmrOneD
80928
Specdb::NmrOneD
80929
Specdb::NmrOneD
80930
Specdb::NmrOneD
80931
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