introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has a role as a sweetening agent, a plant metabolite and an antitubercular agent. It is a beta-D-glucoside, an ent-kaurane diterpenoid, a monocarboxylic acid, a bridged compound, a diterpene glycoside and a tetracyclic diterpenoid. It derives from a steviolmonoside. It is a conjugate acid of a steviolbioside(1-).
IUPAC name: (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch2][Ring2][Branch2][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Topological polar surface area: 216.0
XLogP: 0.6
The molecule is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.
IUPAC name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
SELFIES: [C][C][C][C][O][C][C][O][C][=C][C][=C][Branch2][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][Branch2][Ring1][#C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S@@][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][=C][Ring1][P][C][C][C][N][Ring2][Ring1][=N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
Topological polar surface area: 105.0
XLogP: 7.5
The molecule is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is an organic heterotricyclic compound, a N-methylpiperazine, an aminotoluene, a secondary carboxamide, a secondary amino compound and a tertiary amino compound.
IUPAC name: N,1,4,4-tetramethyl-8-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxamide
SMILES: CN=C(O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3C)nc1-2
SELFIES: [C][N][=C][Branch1][C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C26H34N8O/c1-16-13-18(34-11-9-32(5)10-12-34)7-8-19(16)29-25-28-15-17-14-26(2,3)20-22(24(35)27-4)31-33(6)23(20)21(17)30-25/h7-8,13,15H,9-12,14H2,1-6H3,(H,27,35)(H,28,29,30)
Topological polar surface area: 91.2
XLogP: 3.2
The molecule is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It derives from a valdecoxib.
IUPAC name: N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
SMILES: CCC(O)=NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
SELFIES: [C][C][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Topological polar surface area: 97.6
XLogP: 3.3
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(octadecanoylamino)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCCCC)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][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-1/b29-26-,30-27-/t56-/m1/s1
Topological polar surface area: 140.0
XLogP: 21.4
The molecule is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.
IUPAC name: 1,3,5-trinitrobenzene
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]
InChI: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
Topological polar surface area: 138.0
XLogP: 1.2
The molecule is the organic sodium salt of dimethylarsinate. It has a role as a buffer and a herbicide. It contains a dimethylarsinate.
IUPAC name: sodium;dimethylarsinate
SMILES: C[As](C)(=O)[O-].[Na+]
SELFIES: [C][As][Branch1][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is a conjugate base of a 5-hydroxyectoine.
IUPAC name: (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylate
SMILES: CC1=NC[C@H](O)[C@@H](C(=O)[O-])N1
SELFIES: [C][C][=N][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][#Branch2]
InChI: InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/p-1/t4-,5-/m0/s1
Topological polar surface area: 84.8
XLogP: -0.6
The molecule is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-decanoylcarnitine and a saturated fatty acyl-L-carnitine.
IUPAC name: (3R)-3-decanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1
Topological polar surface area: 66.4
XLogP: 4.5
The molecule is a hydrobromide salt prepared from 6-bromoharmine and 1 equivalent of hydrogen bromide. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It contains a 6-bromoharminium(1+).
IUPAC name: 6-bromo-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;hydrobromide
SMILES: Br.COc1cc2[nH]c3c(C)nccc3c2cc1Br
SELFIES: [Br].[C][O][C][=C][C][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][Br]
InChI: InChI=1S/C13H11BrN2O.BrH/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13;/h3-6,16H,1-2H3;1H
Topological polar surface area: 37.9
The molecule is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has a role as a drug metabolite and a NMDA receptor antagonist. It is an enantiomer of a (1S,2R)-nortilidine.
IUPAC name: ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILES: CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1NC
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C@@H1][Ring1][N][N][C]
InChI: InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1
Topological polar surface area: 38.3
XLogP: 3.1
The molecule is an N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2-heptadecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
SELFIES: [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][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H108NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52H,4-51H2,1-3H3,(H,56,57)(H,60,61)/t52-/m1/s1
Topological polar surface area: 138.0
XLogP: 21.2
The molecule is a member of the class of benzothiazoles bearing hydroxy and 2-amino-2-carboxyethyl substituents at positions 4 and 6 respectively. It has a role as a human metabolite. It is a member of benzothiazoles, a member of phenols and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-(4-hydroxy-1,3-benzothiazol-6-yl)propanoic acid
SMILES: NC(Cc1cc(O)c2ncsc2c1)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][C][Branch1][C][O][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H10N2O3S/c11-6(10(14)15)1-5-2-7(13)9-8(3-5)16-4-12-9/h2-4,6,13H,1,11H2,(H,14,15)
Topological polar surface area: 125.0
XLogP: -1.3
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from an octadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] octadecanoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][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/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34H2,1-2H3,(H2,40,41,42)/b16-14-/t35-/m1/s1
Topological polar surface area: 119.0
XLogP: 13.1
The molecule is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid.
IUPAC name: (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a withanolide saponin that consists of withaferin A attached to a beta-D-glucopyranosyl residue at position 27 via a glycosidic linkage. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a beta-D-glucoside, a monosaccharide derivative and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][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][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=N][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Ring2][Ring2][N]
InChI: InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
Topological polar surface area: 176.0
XLogP: 1.7
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 (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-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] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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/C59H102N7O17P3S/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/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 389.0
XLogP: 10.6
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriaconta-21,24,27,30-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC[C@@H](O)CC(=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@@H1][Branch1][C][O][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/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 421.0
XLogP: 7.9
The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[[(2R)-2-hydroxy-3-[[(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-oxidophosphoryl]oxypropoxy]-oxidophosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] 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\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Ring1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][Ring1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/p-4/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1
Topological polar surface area: 532.0
XLogP: 7.5
The molecule is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 92.2
XLogP: 3.8
The molecule is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.
IUPAC name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl] phosphate
SMILES: Cc1ncc(C[n+]2c(C(C)O)sc(CCOP(=O)([O-])OP(=O)([O-])[O-])c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][Ring2][Branch2][C][N+1][=C][Branch1][=Branch1][C][Branch1][C][C][O][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=C][Ring2][Ring1][Ring1][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][N]
InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2
Topological polar surface area: 226.0
XLogP: -1.9