introvoyz041/ChEBI-20-MM huggingface dataset:
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,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-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,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC/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][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/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 389.0
XLogP: 9.8
The molecule is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,S)-fenoxanil.
IUPAC name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(C)[C@](C)(C#N)N=C(O)[C@H](C)Oc1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][N][=C][Branch1][C][O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m0/s1
Topological polar surface area: 62.1
XLogP: 4.5
The molecule is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 17-O-acetylnorajmaline.
IUPAC name: [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4[NH2+]c5ccccc5[C@]45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O
SELFIES: [C][C][C@H1][C@@H1][C][C@H1][C@@H1][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@@H1][Branch1][=N][C][Ring1][#C][C@H1][Ring1][Branch1][O][C][Branch1][C][C][=O][N][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1
Topological polar surface area: 63.0
XLogP: 2.2
The molecule is a flavanone glycoside that is (2S)-5,7,3',5'-tetrahydroxyflavanone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Jasminum lanceolarium, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
IUPAC name: (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
SELFIES: [O][=C][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][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][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#C]
InChI: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-11-4-12(25)17-13(26)6-14(31-15(17)5-11)8-1-9(23)3-10(24)2-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
Topological polar surface area: 186.0
XLogP: 0.2
The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.
IUPAC name: 2-benzyl-4,5-dihydro-1H-imidazole
SMILES: c1ccc(CC2=NCCN2)cc1
SELFIES: [C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
Topological polar surface area: 24.4
XLogP: 2.6
The molecule is a C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. It derives from a pseudouridine. It is a conjugate acid of a pseudouridine 5'-phosphate(2-).
IUPAC name: [(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
Topological polar surface area: 175.0
XLogP: -4.5
The molecule is a 7 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-7)(1-).
IUPAC name: (2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][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][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
Topological polar surface area: 359.0
XLogP: -4.0
The molecule is a dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a diethyldithiocarbamate and a zinc(2+). It derives from a diethyldithiocarbamic acid.
IUPAC name: zinc;N,N-diethylcarbamodithioate
SMILES: CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[Zn+2]
InChI: InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2
Topological polar surface area: 72.7
The molecule is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES: NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
Topological polar surface area: 190.0
XLogP: -5.0
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a lonazolac(1-).
IUPAC name: 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetic acid
SMILES: O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
Topological polar surface area: 55.1
XLogP: 3.6
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic terpene ketone.
IUPAC name: (1R,3S,6S,10R,18S)-6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
SMILES: CC(C)C1=C[C@]23CC[C@H]4[C@]5(C)CCC[C@@]4(C2=CC1=O)[C@@H](OC5)O3
SELFIES: [C][C][Branch1][C][C][C][=C][C@][C][C][C@H1][C@][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][=Branch2][C][Ring1][O][=C][C][Ring1][#C][=O][C@@H1][Branch1][Branch1][O][C][Ring1][=N][O][Ring2][Ring1][C]
InChI: InChI=1S/C20H26O3/c1-12(2)13-10-19-8-5-15-18(3)6-4-7-20(15,16(19)9-14(13)21)17(23-19)22-11-18/h9-10,12,15,17H,4-8,11H2,1-3H3/t15-,17-,18+,19+,20+/m0/s1
Topological polar surface area: 35.5
XLogP: 3.1
The molecule is the fatty acid ethyl ester of 5-hexenoic acid. It has a role as a flavouring agent and a metabolite.
IUPAC name: ethyl hex-5-enoate
SMILES: C=CCCCC(=O)OCC
SELFIES: [C][=C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester and a polyphenol. It derives from a trans-4-coumaric acid and a delphinidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](C[O+]=C(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc1-2
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][O][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1
Topological polar surface area: 228.0
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-).
IUPAC name: 13-hexadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
Topological polar surface area: 63.6
XLogP: 14.2
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl hydrogen phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=NCCOP(=O)(O)OC[C@H](O)CO
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][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1
Topological polar surface area: 125.0
XLogP: 3.4
The molecule is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
IUPAC name: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][=N][C][=C][O][C][=C][C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][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][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][=C][C][=C][Ring2][Ring1][N][C][Ring2][Ring1][S][=O][C][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Topological polar surface area: 194.0
XLogP: -0.7
The molecule is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: phosphono [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaenyl] hydrogen phosphate
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/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
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][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35+,61-37+,62-39+,63-41+,64-43+,65-45+,66-47+,67-49+,68-51+,69-53+,70-55+
Topological polar surface area: 113.0
XLogP: 23.0
The molecule is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.
IUPAC name: (5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoate
SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)C(O)/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite.
IUPAC name: (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILES: C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
SELFIES: [C][=C][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][#C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 4.6
The molecule is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium.
IUPAC name: [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]azanium
SMILES: [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1
Topological polar surface area: 85.2
XLogP: -2.3
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O-1][=N][Ring2][Ring1][P]
InChI: InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-3,6-8,10-13,19-23H,4-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1
Topological polar surface area: 294.0
XLogP: -6.5
The molecule is a glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-propoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCC)[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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch2][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][Branch1][O][C][C][C][C@H1][Branch1][C][O][C@H1][Ring1][=N][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/C53H105NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h45-47,49-53,55-56,58-60H,4-44H2,1-3H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1
Topological polar surface area: 158.0
XLogP: 16.9
The molecule is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1
Topological polar surface area: 277.0
XLogP: -6.0
The molecule is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a polyphenol, a bridged compound, an oxacycle and a cyclic ketone.
IUPAC name: 3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
SMILES: Cc1cc(O)cc2c1C1OC(C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][S][Branch1][C][C][C][O][Ring2][Ring1][N]
InChI: InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3
Topological polar surface area: 116.0
XLogP: 5.2