introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCc1ccc2oc3c(C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C24H26O5/c1-12(2)6-8-15-9-11-17-18(21(15)26)23(28)19-22(27)16(10-7-13(3)4)20(25)14(5)24(19)29-17/h6-7,9,11,25-27H,8,10H2,1-5H3
Topological polar surface area: 87.0
XLogP: 6.7
The molecule is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
IUPAC name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]oxychromen-7-yl]oxy-2-methyloxan-3-yl] acetate
SMILES: CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][C][C@H1][O][C@@H1][Branch2][#Branch1][O][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][=C][O][C][=C][C][Branch2][Ring2][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][O][C][Branch1][C][C][=O][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][=C][C][Ring2][Ring2][S][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][S][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C47H50O25/c1-18(48)14-35-40(64-24(7)53)43(66-26(9)55)45(68-28(11)57)47(71-35)72-41-37(58)36-33(62-22(5)51)16-30(17-34(36)70-39(41)29-12-13-31(60-20(3)49)32(15-29)61-21(4)50)69-46-44(67-27(10)56)42(65-25(8)54)38(19(2)59-46)63-23(6)52/h12-13,15-17,19,35,38,40,42-47H,14H2,1-11H3/t19-,35+,38-,40+,42+,43-,44+,45+,46-,47-/m0/s1
Topological polar surface area: 317.0
XLogP: 2.1
The molecule is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid.
IUPAC name: methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILES: COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
Topological polar surface area: 65.6
XLogP: 2.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-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] (2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCC/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]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][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]
InChI: InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.7
The molecule is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).
IUPAC name: 3-(2-aminoethyl)-1H-indol-5-ol
SMILES: NCCc1c[nH]c2ccc(O)cc12
SELFIES: [N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Topological polar surface area: 62.0
XLogP: 0.2
The molecule is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-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] (6Z,11E)-octadeca-6,11-dienethioate
SMILES: CCCCCC/C=C/CCC/C=C\CCCCC(=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][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]
InChI: InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.9
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,5R,6R)-5-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[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][C@@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H35NO14/c1-6-12(25)14(27)16(29)19(31-6)35-17-15(28)13(26)11(5-23)34-20(17)33-9-3-8(21-7(2)24)18(30)32-10(9)4-22/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19-,20+/m0/s1
Topological polar surface area: 237.0
XLogP: -4.9
The molecule is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-).
IUPAC name: (2S)-2-acetamido-6-oxoheptanedioic acid
SMILES: CC(O)=N[C@@H](CCCC(=O)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
Topological polar surface area: 121.0
XLogP: -0.7
The molecule is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine.
IUPAC name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][=C][C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p-1/t6-,7+,9+,10+,13+/m0/s1
Topological polar surface area: 211.0
XLogP: -2.9
The molecule is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-).
IUPAC name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b19-17-,20-18-/t39-,40+/m0/s1
Topological polar surface area: 195.0
XLogP: 11.4
The molecule is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)OC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][S][O][C@@H1][C@@H1][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][O][C][C@@H1][Ring1][P][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C16H28O14/c17-1-6-8(21)9(22)11(24)16(28-6)29-12-5(19)3-26-14(25)13(12)30-15-10(23)7(20)4(18)2-27-15/h4-25H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12-,13+,14+,15-,16-/m0/s1
Topological polar surface area: 228.0
XLogP: -5.6
The molecule is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium.
IUPAC name: [(1R,2R)-1-carboxy-2-methylbutyl]azanium
SMILES: CC[C@@H](C)[C@@H]([NH3+])C(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1
Topological polar surface area: 64.9
XLogP: -1.7
The molecule is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion.
IUPAC name: 2-amino-3-(1-methylimidazol-4-yl)propanoic acid
SMILES: Cn1cnc(CC(N)C(=O)O)c1
SELFIES: [C][N][C][=N][C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
Topological polar surface area: 81.1
XLogP: -3.3
The molecule is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid.
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,17-19,22-25H,7,9-12,14,16H2,1-5H3/b8-6+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 17.1
XLogP: 7.9
The molecule is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.
IUPAC name: 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
SMILES: CC1CCC(N=C(O)N(CCCl)N=O)CC1
SELFIES: [C][C][C][C][C][Branch1][=C][N][=C][Branch1][C][O][N][Branch1][Ring2][C][C][Cl][N][=O][C][C][Ring1][#C]
InChI: InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)
Topological polar surface area: 61.8
XLogP: 3.3
The molecule is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols.
IUPAC name: 2-[[2-[3-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]propanoylamino]acetyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)CN=C(O)CCN=C(O)Cc1cc(I)c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)
Topological polar surface area: 191.0
XLogP: 0.0
The molecule is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate.
IUPAC name: (3S)-3-hydroxytetradecanoate
SMILES: CCCCCCCCCCC[C@H](O)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1
Topological polar surface area: 60.4
XLogP: 5.3
The molecule is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).
IUPAC name: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILES: Cc1ncc(CO)c(CN)c1O
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][N][=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
Topological polar surface area: 79.4
XLogP: -1.0
The molecule is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate.
IUPAC name: (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
SMILES: CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O
SELFIES: [C][C][=C][C@H1][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.9
The molecule is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).
IUPAC name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C8H15NO9S/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)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.5
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine.
IUPAC name: (2S)-2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]propanoate
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC([O-])=N[C@@H](C)C(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.6
The molecule is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.
IUPAC name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Topological polar surface area: 92.0
XLogP: -3.2
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][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][=C][Ring2][Ring1][C]
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Topological polar surface area: 145.0
XLogP: -0.4
The molecule is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid.
IUPAC name: 2-hydroxy-3-phosphonatooxypropanoate
SMILES: O=C([O-])C(O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3
Topological polar surface area: 133.0
XLogP: -2.1
The molecule is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.
IUPAC name: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 94.8
XLogP: 3.2