Datasets:

liupf

/

ChEBI-20-MM

like 1

CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

The molecule is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).

InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

[C][C][N][Branch1][Ring1][C][C][C][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][Cl][O]

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.

InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44-,45-,46+,47+/m0/s1

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricosanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]

C[C@H](CCN)[C@H](C(=O)O)N

The molecule is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).

InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1

(2R,3R)-2,5-diamino-3-methylpentanoic acid

[C][C@H1][Branch1][Ring2][C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]

CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O

The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.

InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O

The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0).

InChI=1S/C64H125NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(67)65-45(46(66)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)43-84-90(80,81)89-63-59(78)55(74)54(73)58(77)62(63)87-64-60(79)50(69)49(68)47(86-64)44-85-91(82,83)88-61-56(75)52(71)51(70)53(72)57(61)76/h45-47,49-64,66,68-79H,3-44H2,1-2H3,(H,65,67)(H,80,81)(H,82,83)/t45-,46+,47+,49+,50-,51?,52-,53+,54+,55+,56+,57+,58-,59+,60-,61?,62+,63+,64?/m0/s1

[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Ring1][=Branch1][O][C][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O

The molecule is a branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino pentasaccharide.

InChI=1S/C36H61N3O26/c1-9(44)37-17-24(51)29(14(6-42)58-32(17)56)64-36-28(55)31(22(49)16(62-36)8-57-33-18(38-10(2)45)23(50)20(47)12(4-40)59-33)65-34-19(39-11(3)46)25(52)30(15(7-43)61-34)63-35-27(54)26(53)21(48)13(5-41)60-35/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,32?,33-,34+,35+,36+/m1/s1

N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch2][Ring1][C@@H1][Branch2][Branch2][=C][C@H1][Branch2][Branch2][Branch2][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][#Branch1][N][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O]