introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has a role as an Escherichia coli metabolite. It is a hydracid, a one-carbon compound and an organosulfur compound. It is a conjugate acid of a thiocyanate. It is a tautomer of an isothiocyanic acid.
IUPAC name: thiocyanic acid
SMILES: N#CS
SELFIES: [N][#C][S]
InChI: InChI=1S/CHNS/c2-1-3/h3H
Topological polar surface area: 24.8
XLogP: 0.6
The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
IUPAC name: [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(45)53-28-31(56-35(46)26-24-22-20-18-16-14-12-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h31-33,36-44,47-52H,3-30H2,1-2H3/t31-,32-,33-,36-,37+,38+,39+,40-,41-,42-,43-/m1/s1
Topological polar surface area: 231.0
XLogP: 8.1
The molecule is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B.
IUPAC name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7-hydroxy-11-methoxy-5,12-dimethyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-trien-13-olate
SMILES: COC1=C(C)C([O-])=C2C(=C(COC(=N)O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][=Branch2][Ring1][=N][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][#Branch1][C][N][Ring1][=C][Ring1][=Branch1][N][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h8,14,20,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t8-,14-,16+,18?/m0/s1
Topological polar surface area: 128.0
XLogP: -1.2
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)8(18)5(2-16)26-14(7)24-3-6-9(19)11(21)12(22)13(23)25-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8-,9+,10-,11+,12-,13-,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=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][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
Topological polar surface area: 119.0
XLogP: 14.0
The molecule is an omega-hydroxy fatty acid that is trans-undec-2-enoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.
IUPAC name: (E)-11-hydroxyundec-2-enoic acid
SMILES: O=C(O)/C=C/CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h7,9,12H,1-6,8,10H2,(H,13,14)/b9-7+
Topological polar surface area: 57.5
XLogP: 2.7
The molecule is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
IUPAC name: (11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17,19,21-octaene-12,14-dione
SMILES: COc1c2n(c3ccccc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccc(Cl)cc12
SELFIES: [C][O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3/t21-,22+/m1/s1
Topological polar surface area: 108.0
XLogP: 1.8
The molecule is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid.
IUPAC name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILES: CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+
Topological polar surface area: 40.5
XLogP: 5.0
The molecule is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an antioxidant, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary alcohol, a member of phenols, an enol and a member of quinomethanes.
IUPAC name: (6aS)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
SMILES: O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1
SELFIES: [O][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C@@][Ring1][O][Branch1][C][O][C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,18-20H,6-7H2/t16-/m1/s1
Topological polar surface area: 87.0
XLogP: 0.1
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3C[C@@H](O)C(=O)[C@@H](C)O3)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O-1]
InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-/m1/s1
Topological polar surface area: 233.0
XLogP: -3.5
The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-decanoyl-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-(decanoylamino)-2-hydroxyacetate
SMILES: CCCCCCCCCC([O-])=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-9-10(14)13-11(15)12(16)17/h11,15H,2-9H2,1H3,(H,13,14)(H,16,17)/p-1/t11-/m0/s1
Topological polar surface area: 89.5
XLogP: 3.3
The molecule is a member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has a role as an antioxidant, a human metabolite and a mouse metabolite. It is a member of biladienes and a dicarboxylic acid. It contains a 24G7 epitope. It is a conjugate acid of a bilirubin(2-).
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][O][=C][/C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
Topological polar surface area: 164.0
XLogP: 2.9
The molecule is a member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.
IUPAC name: 9-methylsulfinylnonanenitrile
SMILES: CS(=O)CCCCCCCCC#N
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][#N]
InChI: InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
Topological polar surface area: 60.1
XLogP: 1.7
The molecule is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin.
IUPAC name: 5,6,7-trimethoxychromen-2-one
SMILES: COc1cc2oc(=O)ccc2c(OC)c1OC
SELFIES: [C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C]
InChI: InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
Topological polar surface area: 54.0
XLogP: 1.8
The molecule is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It derives from a phloroglucinol.
IUPAC name: 5-methoxybenzene-1,3-diol
SMILES: COc1cc(O)cc(O)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
Topological polar surface area: 49.7
XLogP: 1.3
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=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][O][C][Ring1][Ring1][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/C41H66N7O18P3S/c1-4-5-14-17-28-29(63-28)18-15-12-10-8-6-7-9-11-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h6,8-9,11-12,15,26-30,34-36,40,51-52H,4-5,7,10,13-14,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b8-6-,11-9-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 413.0
XLogP: -0.5
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-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] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanethioate
SMILES: C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][#Branch1][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][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/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
Topological polar surface area: 406.0
XLogP: -0.4
The molecule is a galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate-GalA(2-).
IUPAC name: (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [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][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][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1
Topological polar surface area: 163.0
XLogP: 19.0
The molecule is an optically active version of thioproline having L-configuration. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid and a thioproline.
IUPAC name: (4R)-1,3-thiazolidine-4-carboxylic acid
SMILES: O=C(O)[C@@H]1CSCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][S][C][N][Ring1][Branch1]
InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
Topological polar surface area: 74.6
XLogP: -2.3
The molecule is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]azaniumyl]pentanoate
SMILES: C[C@H](NCCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 125.0
XLogP: -4.1
The molecule is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILES: O=C(ON1C(=O)CCC1=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2
Topological polar surface area: 140.0
XLogP: 4.9
The molecule is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.6
The molecule is a beta-D-glucoside. It derives from a gibberellin A3. It is a conjugate acid of a gibberellin A3 O-beta-D-glucoside(1-).
IUPAC name: (1R,2R,5S,8S,9S,10R,11S,12S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][=C][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@@][Branch1][C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1
Topological polar surface area: 183.0
XLogP: -1.4
The molecule is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-).
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41+,42?,43-,44?,45-,46+,47+,48+,49?/m0/s1
Topological polar surface area: 247.0
XLogP: 13.1