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DJB

DJB
Name:	3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid
Formula:	C10 H15 N O8
SMILES:	CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1OC(C)=O)C(O)=O
InChi:	InChI=1S/C10H15NO8/c1-3(12)11-5-7(18-4(2)13)6(14)8(9(15)16)19-10(5)17/h5-8,10,14,17H,1-2H3,(H,11,12)(H,15,16)/t5-,6-,7-,8+,10+/m1/s1
Synonyms:	alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid
Definition date:	2018-01-18
Last modified:	2020-07-17
Release date:	2018-05-02
Identifier:	(2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-4-acetyloxy-3,6-bis(oxidanyl)oxane-2-carboxylic acid

DJE

DJE
Name:	2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid
Formula:	C8 H13 N O7
SMILES:	CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1
Synonyms:	alpha-D-2-N-acetylgalactosaminuronic acid
Definition date:	2018-01-18
Last modified:	2020-07-17
Release date:	2018-05-02
Identifier:	(2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid

4GL

4GL
Name:	alpha-D-gulopyranose
Formula:	C6 H12 O6
SMILES:	OC1C(O)C(OC(O)C1O)CO
InChi:	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
Synonyms:	alpha-D-gulose
Definition date:	2011-08-18
Last modified:	2020-07-17
Release date:	2020-07-29
Identifier:	alpha-D-gulopyranose

DK0

DK0
Name:	(2~{R})-1-phenylpropan-2-ol
Formula:	C9 H12 O
SMILES:	C[CH](O)Cc1ccccc1
InChi:	InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1
Definition date:	2019-08-06
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	(2~{R})-1-phenylpropan-2-ol

4GP

4GP
Name:	N-(carboxycarbonyl)-beta-D-glucopyranosylamine
Formula:	C8 H13 N O8
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)O
InChi:	InChI=1S/C8H13NO8/c10-1-2-3(11)4(12)5(13)7(17-2)9-6(14)8(15)16/h2-5,7,10-13H,1H2,(H,9,14)(H,15,16)/t2-,3-,4+,5-,7-/m1/s1
Synonyms:	N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID
Definition date:	2006-01-24
Last modified:	2020-07-17
Identifier:	N-(carboxycarbonyl)-beta-D-glucopyranosylamine

DK4

DK4
Name:	1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
Formula:	C10 H12 F2 N2 O6
SMILES:	OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=C(F)C(=O)NC2=O
InChi:	InChI=1S/C10H12F2N2O6/c11-3-1-14(10(19)13-8(3)18)9-7(17)5(12)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2H2,(H,13,18,19)/t4-,5+,6-,7-,9-/m1/s1
Synonyms:	1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
Definition date:	2010-01-13
Last modified:	2020-07-17
Identifier:	5-fluoro-1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

DK6

DK6
Name:	propane-1,1-diol
Formula:	C3 H8 O2
SMILES:	CCC(O)O
InChi:	InChI=1S/C3H8O2/c1-2-3(4)5/h3-5H,2H2,1H3
Definition date:	2019-08-07
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	propane-1,1-diol

DK9

DK9
Name:	pentane-1,1-diol
Formula:	C5 H12 O2
SMILES:	CCCCC(O)O
InChi:	InChI=1S/C5H12O2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3
Definition date:	2019-08-07
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	pentane-1,1-diol

DKF

DKF
Name:	hexane-1,1-diol
Formula:	C6 H14 O2
SMILES:	CCCCCC(O)O
InChi:	InChI=1S/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3
Definition date:	2019-08-07
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	hexane-1,1-diol

DKL

DKL
Name:	heptane-1,1-diol
Formula:	C7 H16 O2
SMILES:	CCCCCCC(O)O
InChi:	InChI=1S/C7H16O2/c1-2-3-4-5-6-7(8)9/h7-9H,2-6H2,1H3
Definition date:	2019-08-07
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	heptane-1,1-diol

DKO

DKO
Name:	octane-1,1-diol
Formula:	C8 H18 O2
SMILES:	CCCCCCCC(O)O
InChi:	InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8(9)10/h8-10H,2-7H2,1H3
Definition date:	2019-08-07
Last modified:	2020-07-17
Release date:	2020-07-22
Identifier:	octane-1,1-diol

DKX

DKX
Name:	1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C10 H13 F N2 O6
SMILES:	OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC(=O)NC2=O
InChi:	InChI=1S/C10H13FN2O6/c11-6-7(16)4(3-14)19-9(8(6)17)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3H2,(H,12,15,18)/t4-,6+,7-,8-,9-/m1/s1
Synonyms:	1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione
Definition date:	2010-01-11
Last modified:	2020-07-17
Identifier:	1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

DKZ

DKZ
Name:	4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one
Formula:	C10 H14 F N3 O5
SMILES:	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH](F)[CH]2O
InChi:	InChI=1S/C10H14FN3O5/c11-6-7(16)4(3-15)19-9(8(6)17)14-2-1-5(12)13-10(14)18/h1-2,4,6-9,15-17H,3H2,(H2,12,13,18)/t4-,6+,7-,8-,9-/m1/s1
Synonyms:	4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one
Definition date:	2010-01-12
Last modified:	2020-07-17
Identifier:	4-azanyl-1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-2-one

ETT

ETT
Name:	5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
Formula:	C21 H27 N O8
SMILES:	O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1CC=Cc2ccc(cc2)C
InChi:	InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
Synonyms:	5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
Definition date:	2010-11-24
Last modified:	2020-07-17
Identifier:	5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid

4JA

4JA
Name:	(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
Formula:	C9 H19 O10 P
SMILES:	P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O
InChi:	InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1
Synonyms:	(2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
Definition date:	2015-11-23
Last modified:	2020-07-17
Release date:	2016-08-31
Identifier:	(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate

4NN

4NN
Name:	N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide
Formula:	C8 H11 N O5
SMILES:	O=C1OC(CO)C(O)C=C1NC(=O)C
InChi:	InChI=1S/C8H11NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h2,6-7,10,12H,3H2,1H3,(H,9,11)/t6-,7+/m0/s1
Definition date:	2011-06-08
Last modified:	2020-07-17
Identifier:	N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide (non-preferred name)

F1P

F1P
Name:	1-O-phosphono-beta-D-fructopyranose
Formula:	C6 H13 O9 P
SMILES:	O=P(O)(O)OCC1(O)OCC(O)C(O)C1O
InChi:	InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Synonyms:	BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE
Definition date:	2006-02-28
Last modified:	2020-07-17
Identifier:	1-O-phosphono-beta-D-fructopyranose

F1X

F1X
Name:	1-O-phosphono-beta-D-fructofuranose
Formula:	C6 H13 O9 P
SMILES:	O=P(OCC1(O)OC(C(O)C1O)CO)(O)O
InChi:	InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Synonyms:	beta D-Fructose 1-phosphate
Definition date:	2010-08-04
Last modified:	2020-07-17
Identifier:	1-O-phosphono-beta-D-fructofuranose

4QY

4QY
Name:	2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose
Formula:	C8 H16 N O9 P
SMILES:	C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O
InChi:	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
Synonyms:	beta-N-acetylglucosamine-6-phosphate
Definition date:	2015-05-13
Last modified:	2020-07-17
Release date:	2016-06-08
Identifier:	2-(acetylamino)-2-deoxy-6-O-phosphono-beta-D-glucopyranose

4R1

4R1
Name:	2-amino-2-deoxy-6-O-phosphono-beta-D-glucopyranose
Formula:	C6 H14 N O8 P
SMILES:	C1(C(C(O)C(COP(O)(O)=O)OC1O)O)N
InChi:	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
Synonyms:	beta-glucosamine-6-phosphate
Definition date:	2015-05-13
Last modified:	2020-07-17
Release date:	2016-06-08
Identifier:	2-amino-2-deoxy-6-O-phosphono-beta-D-glucopyranose

4RS

4RS
Name:	trehalose mono-butyrate
Formula:	C16 H28 O12
SMILES:	C2(OC1C(C(O)C(O)C(COC(=O)CCC)O1)O)C(O)C(C(C(O2)CO)O)O
InChi:	InChI=1S/C16H28O12/c1-2-3-8(18)25-5-7-10(20)12(22)14(24)16(27-7)28-15-13(23)11(21)9(19)6(4-17)26-15/h6-7,9-17,19-24H,2-5H2,1H3/t6-,7-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
Synonyms:	6-O-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside
Definition date:	2015-05-15
Last modified:	2020-07-17
Release date:	2016-05-25
Identifier:	6-O-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside

4SG

4SG
Name:	4-thio-alpha-D-glucopyranose
Formula:	C6 H12 O5 S
SMILES:	OC1C(S)C(OC(O)C1O)CO
InChi:	InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6+/m1/s1
Definition date:	2012-08-08
Last modified:	2020-07-17
Release date:	2020-07-29
Identifier:	4-thio-alpha-D-glucopyranose

4U0

4U0
Name:	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-beta-D-glucopyranose
Formula:	C23 H39 N O19
SMILES:	C2(C(O)C(C(OC1C(CO)OC(O)C(C1O)O)OC2COC3(OC(C(C(C3)O)NC(=O)C)C(C(CO)O)O)C(O)=O)O)O
InChi:	InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1
Definition date:	2015-05-27
Last modified:	2020-07-17
Release date:	2015-11-18
Identifier:	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose

4U1

4U1
Name:	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
Formula:	C25 H42 N2 O19
SMILES:	C2(C(O)C(C(OC1C(C(NC(C)=O)C(OC1CO)O)O)OC2COC3(OC(C(C(C3)O)NC(=O)C)C(C(CO)O)O)C(O)=O)O)O
InChi:	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1
Definition date:	2015-05-27
Last modified:	2020-07-17
Release date:	2015-11-18
Identifier:	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose

F55

F55
Name:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine
Formula:	C14 H17 Cl N2 O7
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(Cl)cc2
InChi:	InChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
Synonyms:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine
Definition date:	2008-02-12
Last modified:	2020-07-17
Identifier:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine

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