introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has a role as a metabolite. It derives from a L-topaquinone and a 2-phenylethylamine.
IUPAC name: (2S)-2-amino-3-[6-hydroxy-4-oxo-3-(2-phenylethylimino)cyclohexa-1,5-dien-1-yl]propanoic acid
SMILES: N[C@@H](CC1=CC(=NCCc2ccccc2)C(=O)C=C1O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][O][C][C][=C][C][=Branch1][N][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][S][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/t13-/m0/s1
Topological polar surface area: 113.0
XLogP: -2.0
The molecule is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has a role as a plant metabolite.
IUPAC name: (3E)-3,7-dimethylocta-1,3,6-triene
SMILES: C=C/C(C)=C/CC=C(C)C
SELFIES: [C][=C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
Topological polar surface area: 0.0
XLogP: 4.3
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a primary amino compound and an amino trisaccharide.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H33NO14/c1-4-8(22)11(25)12(26)17(29-4)33-15-9(23)5(2-20)31-18(13(15)27)32-14-6(3-21)30-16(28)7(19)10(14)24/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10+,11+,12-,13+,14+,15-,16?,17-,18-/m0/s1
Topological polar surface area: 254.0
XLogP: -6.1
The molecule is a pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of a pyridoxaminium(1+).
IUPAC name: [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium-4-yl]methylazanium
SMILES: Cc1[nH+]cc(CO)c(C[NH3+])c1O
SELFIES: [C][C][=NH1+1][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][NH3+1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+2
Topological polar surface area: 82.2
XLogP: -0.4
The molecule is an undecenal in which the C=C bond is located at the 2-3 position. It is an undecenal, a n-alk-2-enal and a volatile organic compound.
IUPAC name: (E)-undec-2-enal
SMILES: CCCCCCCC/C=C/C=O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][/C][=O]
InChI: InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+
Topological polar surface area: 17.1
XLogP: 4.2
The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]6CO)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][N][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][#Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][O][C@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Branch1][#C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][#C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Branch2][C]
InChI: InChI=1S/C36H57N3O54S8/c40-2-7-19(13(42)10(31(53)80-7)37-94(54,55)56)84-35-24(92-100(72,73)74)16(45)22(26(89-35)29(49)50)87-33-12(39-96(60,61)62)15(44)21(9(83-33)4-79-98(66,67)68)86-36-25(93-101(75,76)77)17(46)23(27(90-36)30(51)52)88-32-11(38-95(57,58)59)14(43)20(8(82-32)3-78-97(63,64)65)85-34-18(91-99(69,70)71)5(41)1-6(81-34)28(47)48/h1,5,7-27,31-46,53H,2-4H2,(H,47,48)(H,49,50)(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t5-,7+,8+,9+,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,31-,32+,33+,34-,35+,36+/m0/s1
Topological polar surface area: 960.0
XLogP: -16.0
The molecule is an optically active form of O-butanoylcarnitine having L-configuration. It has a role as a metabolite. It is an O-butanoylcarnitine and a saturated fatty acyl-L-carnitine.
IUPAC name: (3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is a physalin with antimalarial, antitumour and antimicrobial activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent and an antimicrobial agent. It is an enone, a lactone, an organic heteroheptacyclic compound and a physalin.
IUPAC name: (1R,2S,5S,8S,9R,17R,18R,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
SMILES: C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4
SELFIES: [C][C@][C][=Branch1][C][=O][C][=C][C][C][Ring1][#Branch1][=C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C@@][Branch1][C][C][C@H1][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][O][C@@][Ring2][Ring1][Ring1][O][C@][Ring1][P][Ring1][N][C@H1][Ring1][=Branch2][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O][Ring1][S]
InChI: InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26+,27+,28-/m0/s1
Topological polar surface area: 125.0
XLogP: 0.8
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position (the R-enantiomer). It has a role as a H3-receptor agonist. It is a member of imidazoles and an aralkylamino compound.
IUPAC name: (2R)-1-(1H-imidazol-5-yl)propan-2-amine
SMILES: C[C@@H](N)Cc1cnc[nH]1
SELFIES: [C][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
Topological polar surface area: 54.7
XLogP: -0.3
The molecule is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus.
IUPAC name: (4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[(E,5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hex-3-enoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](C)/C=C/CC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][/C][=C][/C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H110N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/b13-11+/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1
Topological polar surface area: 693.0
XLogP: -14.1
The molecule is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-).
IUPAC name: [(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(=N)O)[C@@]1(OC)[C@H]3N[C@H]3CN21
SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][C@@H1][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][Ring1][O][C][C@H1][N][C@H1][Ring1][Ring1][C][N][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
Topological polar surface area: 130.0
XLogP: 0.3
The molecule is zwitterionic form of 3-hydroxy-4-methyl-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-D-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-L-kynurenine zwitterion.
IUPAC name: (2R)-4-(2-amino-3-hydroxy-4-methylphenyl)-2-azaniumyl-4-oxobutanoate
SMILES: Cc1ccc(C(=O)C[C@@H](N)C(=O)O)c(N)c1O
SELFIES: [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#C][O]
InChI: InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1
Topological polar surface area: 131.0
XLogP: -1.5
The molecule is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (7Z)-hexadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexadec-7-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b12-11-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.4
The molecule is a purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of a 2-hydroxy-dAMP(2-).
IUPAC name: [(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
SELFIES: [N][C][=N][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N]
InChI: InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Topological polar surface area: 179.0
XLogP: -3.7
The molecule is a linear amino tetrasaccharide comprised of beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamineresidues linked sequentially (1->4), (1->6) and (1->4). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch2][Ring2][S][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27+,28+/m1/s1
Topological polar surface area: 366.0
XLogP: -9.0
The molecule is a cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is a cobalt coordination entity and a trivalent inorganic cation.
IUPAC name: azane;cobalt(3+)
SMILES: N.N.N.N.N.N.[Co+3]
SELFIES: [N].[N].[N].[N].[N].[N].[Co+3]
InChI: InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;;
Topological polar surface area: 6.0
The molecule is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.
IUPAC name: 3,4-dichlorobenzoic acid
SMILES: O=C(O)c1ccc(Cl)c(Cl)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
Topological polar surface area: 37.3
XLogP: 3.5
The molecule is a tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence. It has a role as a metabolite.
IUPAC name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILES: NCC(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.1
The molecule is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol.
IUPAC name: 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methoxy-6-methylbenzene-1,2,4-triol
SMILES: COc1c(O)c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][Branch1][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][N][O]
InChI: InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+
Topological polar surface area: 69.9
XLogP: 14.3
The molecule is a lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2. It is an oleoyl-sn-glycero-3-phosphocholine and a 2-acyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
IUPAC name: [(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.7
The molecule is the D-enantiomer of glutamine. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a glutamine. It is a conjugate base of a D-glutaminium. It is a conjugate acid of a D-glutaminate. It is an enantiomer of a L-glutamine. It is a tautomer of a D-glutamine zwitterion.
IUPAC name: (2R)-2,5-diamino-5-oxopentanoic acid
SMILES: N=C(O)CC[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
Topological polar surface area: 106.0
XLogP: -3.1
The molecule is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.
IUPAC name: chloro(2-methoxypropyl)(197Hg)mercury-197
SMILES: [197Hg+].[CH2]C(C)OC.[Cl-]
SELFIES: [197Hg+1].[CH2][C][Branch1][C][C][O][C].[Cl-1]
InChI: InChI=1S/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4
Topological polar surface area: 9.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has a role as a human metabolite. It derives from a mandelate. It is a conjugate base of a vanillylmandelic acid.
IUPAC name: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
SMILES: COc1cc(C(O)C(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][C][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O-1]
InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1
Topological polar surface area: 89.8
XLogP: 0.5
The molecule is a beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. It derives from a lipid A(4-) (E. coli). It is a conjugate base of a beta-L-Ara4N-lipid A (E. coli).
IUPAC name: [(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S)-5-azaniumyl-3,4-dihydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O-1][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/p-2/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1
Topological polar surface area: 480.0
XLogP: 22.1