introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from an isonicotinate. It is a conjugate base of a 4-pyridoxic acid.
IUPAC name: 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILES: Cc1ncc(CO)c(C(=O)O)c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][O-1]
InChI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1
Topological polar surface area: 93.5
XLogP: 0.7
The molecule is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.
IUPAC name: (1R,4S,5R,6R,7S,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
SMILES: CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C@@][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.
IUPAC name: (E)-3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoic acid
SMILES: COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
Topological polar surface area: 119.0
XLogP: 0.9
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [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][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H81NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(44)40(46)41-36(34-42)39(45)37(43)32-29-26-23-21-20-22-25-28-31-35(2)3/h35-39,42-45H,4-34H2,1-3H3,(H,41,46)/t36-,37+,38?,39-/m0/s1
Topological polar surface area: 110.0
XLogP: 14.4
The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [2-[(2R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1
Topological polar surface area: 101.0
XLogP: 2.3
The molecule is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate.
IUPAC name: (4Z,7Z,10Z)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,10-trienoic acid
SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-
Topological polar surface area: 49.8
XLogP: 5.3
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Met.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
SMILES: CSCC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,7-/m0/s1
Topological polar surface area: 162.0
XLogP: -1.8
The molecule is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate, a tetrol and a cyclic ketal.
IUPAC name: (2R,4S)-2-methyloxolane-2,3,3,4-tetrol
SMILES: C[C@@]1(O)OC[C@H](O)C1(O)O
SELFIES: [C][C@@][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][O][O]
InChI: InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1
Topological polar surface area: 90.2
XLogP: -2.5
The molecule is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=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][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C30H43N3O29S2/c34-5-9-13(36)14(37)11(31-63(49,50)51)27(56-9)59-22-17(40)19(42)30(62-24(22)26(45)46)58-20-10(6-35)57-28(12(15(20)38)32-64(52,53)54)60-21-16(39)18(41)29(61-23(21)25(43)44)55-8-3-1-7(2-4-8)33(47)48/h1-4,9-24,27-32,34-42H,5-6H2,(H,43,44)(H,45,46)(H,49,50,51)(H,52,53,54)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1
Topological polar surface area: 526.0
XLogP: -7.8
The molecule is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
IUPAC name: 4-hydroxy-6-(11-hydroxyheptadecyl)pyran-2-one
SMILES: CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C22H38O4/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21-17-20(24)18-22(25)26-21/h17-19,23-24H,2-16H2,1H3
Topological polar surface area: 66.8
XLogP: 7.0
The molecule is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has a role as a HIV-1 reverse transcriptase inhibitor.
IUPAC name: 2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn([C@H]3C=C[C@@H](CO)C3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=Ring1][N][NH1][Ring1][P]
InChI: InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1
Topological polar surface area: 106.0
XLogP: -0.6
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#13. It derives from an oscr#13. It is a conjugate acid of an oscr#13-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][#C][O][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C35H58N7O21P3S/c1-20-21(43)15-22(44)34(60-20)57-13-8-6-4-5-7-9-25(46)67-14-12-37-24(45)10-11-38-32(49)29(48)35(2,3)17-59-66(55,56)63-65(53,54)58-16-23-28(62-64(50,51)52)27(47)33(61-23)42-19-41-26-30(36)39-18-40-31(26)42/h7,9,18-23,27-29,33-34,43-44,47-48H,4-6,8,10-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b9-7+/t20-,21+,22+,23+,27+,28+,29-,33+,34+/m0/s1
Topological polar surface area: 448.0
XLogP: -4.5
The molecule is a derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of a N-benzyloxycarbonylglycinate.
IUPAC name: 2-(phenylmethoxycarbonylamino)acetic acid
SMILES: O=C(O)CN=C(O)OCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
Topological polar surface area: 75.6
XLogP: 1.0
The molecule is a hydrate that is the hexahydrate form of copper(2+) sulfate. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
IUPAC name: copper;sulfate;hexahydrate
SMILES: O.O.O.O.O.O.O=S(=O)([O-])[O-].[Cu+2]
SELFIES: [O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Cu+2]
InChI: InChI=1S/Cu.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2
Topological polar surface area: 94.6
The molecule is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. It is an O-sulfoamino acid, a methyl ester and a L-tyrosine derivative. It derives from a methyl L-tyrosinate. It is a conjugate acid of a L-tyrosine methyl ester 4-sulfate(1-).
IUPAC name: methyl (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
SMILES: COC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1
Topological polar surface area: 124.0
XLogP: -2.0
The molecule is a steroid alkaloid that is 5alpha-preg-16-ene substituted by a hydroxy group at position 4, a N,N-dimethylamino group at position 20 and a N-senecoylamino group at position 3 (the 3beta,4beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, an antileishmanial agent, an antibacterial agent and a plant metabolite. It is a steroid alkaloid, a secondary alcohol, an enamide and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid. It derives from a hydride of a 5alpha-pregnane.
IUPAC name: N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
SMILES: CC(C)=CC(O)=N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][Branch1][C][O][=N][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][C@@H1][Ring1][#C][Ring1][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1
Topological polar surface area: 52.6
XLogP: 5.4
The molecule is an oxo monocarboxylic acid, a prostaglandins Falpha and a ketone. It has a role as an antiglaucoma drug and an antihypertensive agent.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1
Topological polar surface area: 94.8
XLogP: 3.7
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer).
IUPAC name: (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILES: CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C1O
SELFIES: [C][S][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][O][O]
InChI: InChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1
Topological polar surface area: 83.5
XLogP: 1.5
The molecule is a nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 5-(2-oxopropylideneamino)-6-[[(3S,4R)-3,4,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NCC[C@H](O)[C@H](O)CO
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/t7-,8+/m0/s1
Topological polar surface area: 160.0
XLogP: -2.1
The molecule is a carbotricyclic compound that is isopimarane with double bonds introduced at the 7-8 and 15-16 positions and in which the hydrogen at position 9 is beta instead of alpha. It is a diterpene and a carbotricyclic compound. It derives from a hydride of an isopimarane.
IUPAC name: (2S,4aR,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
SMILES: C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][C@@H1][C][=Branch2][Ring1][Ring2][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][N][Ring1][Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20-/m1/s1
Topological polar surface area: 0.0
XLogP: 6.8
The molecule is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.
IUPAC name: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,12,18-hexaene-19-carboxylate
SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3=CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@H1][C][N+1][=C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16+,19-/m0/s1
Topological polar surface area: 54.3
XLogP: 1.8
The molecule is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3,3'-neotrehalosadiamine.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [NH3+1][C@@H1][C@@H1][Branch1][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][NH3+1][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H24N2O9/c13-5-7(17)3(1-15)21-11(9(5)19)23-12-10(20)6(14)8(18)4(2-16)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Topological polar surface area: 204.0
XLogP: -4.7
The molecule is a tripeptide composed of L-tryptophan, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan and a glycine.
IUPAC name: 2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20N4O4/c1-9(15(23)19-8-14(21)22)20-16(24)12(17)6-10-7-18-13-5-3-2-4-11(10)13/h2-5,7,9,12,18H,6,8,17H2,1H3,(H,19,23)(H,20,24)(H,21,22)/t9-,12-/m0/s1
Topological polar surface area: 137.0
XLogP: -2.6
The molecule is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine. It is a conjugate acid of a 3'-O-salicyl-AMP(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-hydroxybenzoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-12(24)13(10(30-16)5-29-32(26,27)28)31-17(25)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,18,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1
Topological polar surface area: 212.0
XLogP: -1.1
The molecule is a C81 alpha-mycolic acid having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC
SELFIES: [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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C81H158O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-29-33-37-41-45-53-59-65-71-79(81(83)84)80(82)72-66-60-54-46-42-38-34-30-26-28-32-36-40-44-50-56-62-68-76-74-78(76)70-64-58-52-48-47-51-57-63-69-77-73-75(77)67-61-55-49-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h75-80,82H,3-74H2,1-2H3,(H,83,84)/t75?,76?,77?,78?,79-,80-/m1/s1
Topological polar surface area: 57.5
XLogP: 39.2
The molecule is the L-enantiomer of lysinium(2+). It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-lysinium(1+). It is an enantiomer of a D-lysinium(2+).
IUPAC name: [(1S)-5-azaniumyl-1-carboxypentyl]azanium
SMILES: [NH3+]CCCC[C@H]([NH3+])C(=O)O
SELFIES: [NH3+1][C][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1
Topological polar surface area: 92.6
XLogP: -3.0
The molecule is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. It derives from an acetonitrile.
IUPAC name: N-oxidoethanimine
SMILES: CC#[N+][O-]
SELFIES: [C][C][#N+1][O-1]
InChI: InChI=1S/C2H3NO/c1-2-3-4/h1H3
Topological polar surface area: 35.4
XLogP: -0.6