introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
IUPAC name: [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyoctadecoxy]-oxidophosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][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@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/p-2/t40-,41?,42?,43+,44-,45?,46+,47-,48?,49-,50+,51+,52+,53+,54+,55-,56+,57-,58?,59+,60+,62?/m0/s1
Topological polar surface area: 488.0
XLogP: 5.8
The molecule is a glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a disaccharide derivative, a cinnamate ester and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][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@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 272.0
XLogP: 1.4
The molecule is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
Topological polar surface area: 108.0
XLogP: 11.7
The molecule is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.
IUPAC name: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILES: N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
SELFIES: [N][#C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
Topological polar surface area: 54.5
XLogP: 3.2
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. It derives from a coenzyme A and a heptanoic acid. It is a conjugate acid of a heptanoyl-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] heptanethioate
SMILES: CCCCCCC(=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][=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.2
The molecule is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Branch1][P][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1
Topological polar surface area: 314.0
XLogP: 3.5
The molecule is a trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds.
IUPAC name: (3R,4S,5S,6R)-4-[(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-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][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@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)34-15-11(26)8(23)5(2-20)32-18(15)33-14-9(24)6(3-21)30-16(29)13(14)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])n([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)cc1F
SELFIES: [N][=C][N][=C][Branch1][C][O-1][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring2][F]
InChI: InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/p-2/t4-,5-,6-,8-/m1/s1
Topological polar surface area: 181.0
XLogP: -3.9
The molecule is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine.
IUPAC name: (Z)-but-2-enedioate;hydron;2-(4-methylpiperazin-1-yl)quinoline
SMILES: CN1CCN(c2ccc3ccccc3n2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H17N3.2C4H4O4/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14;2*5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
Topological polar surface area: 180.0
The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.
IUPAC name: 6-[4-[(2S)-2-carboxy-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]ethyl]phenyl]hexanoic acid
SMILES: CC1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccc(CCCCCC(=O)O)cc3)C(=O)O)c(O)c2C(=O)O1
SELFIES: [C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring2][Ring1]
InChI: InChI=1S/C26H28ClNO8/c1-14-11-17-19(27)13-18(23(31)22(17)26(35)36-14)24(32)28-20(25(33)34)12-16-9-7-15(8-10-16)5-3-2-4-6-21(29)30/h7-10,13-14,20,31H,2-6,11-12H2,1H3,(H,28,32)(H,29,30)(H,33,34)/t14?,20-/m0/s1
Topological polar surface area: 150.0
XLogP: 5.9
The molecule is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.
IUPAC name: (6R)-6,8-bis(sulfanyl)octanoic acid
SMILES: O=C(O)CCCC[C@@H](S)CCS
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][S][C][C][S]
InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1
Topological polar surface area: 39.3
XLogP: 1.8
The molecule is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid.
IUPAC name: 4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,12,14,16,18(22)-octaen-11-one
SMILES: O=C1c2ccc3c(c2-c2c4c(cc5ccnc1c25)OCO4)OCO3
SELFIES: [O][=C][C][=C][C][=C][C][=Branch2][Ring1][O][=C][Ring1][=Branch1][C][=C][C][=Branch1][=C][=C][C][=C][C][=N][C][Ring1][S][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][N][O][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2
Topological polar surface area: 66.9
XLogP: 3.2
The molecule is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene.
IUPAC name: (2Z,3Z)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile
SMILES: N#CC(=C(/N)Sc1ccccc1)/C(C#N)=C(\N)Sc1ccccc1
SELFIES: [N][#C][C][=Branch1][=C][=C][Branch1][C][/N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch1][Ring1][C][#N][=C][Branch1][C][\N][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10H,21-22H2/b17-15+,18-16+
Topological polar surface area: 150.0
XLogP: 3.4
The molecule is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.
IUPAC name: 3-(1-benzylindazol-3-yl)oxypropyl-dimethylazanium
SMILES: CN(C)CCCOc1[nH+]n(Cc2ccccc2)c2ccccc12
SELFIES: [C][N][Branch1][C][C][C][C][C][O][C][=NH1+1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1
Topological polar surface area: 31.5
XLogP: 3.9
The molecule is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA.
IUPAC name: 6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexanoate
SMILES: CC(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](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.1
The molecule is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate.
IUPAC name: [(4Z,7Z)-deca-4,7-dienyl] sulfate
SMILES: CC/C=C\C/C=C\CCCOS(=O)(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/p-1/b4-3-,7-6-
Topological polar surface area: 74.8
XLogP: 2.1
The molecule is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.
IUPAC name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][C][/C][=C][Branch2][Ring2][Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
Topological polar surface area: 232.0
XLogP: -0.5
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
SELFIES: [C][C][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][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1
Topological polar surface area: 269.0
XLogP: 7.9
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
IUPAC name: (2S)-2-hydroxy-3-oxo-4-phosphonatooxybutanoate
SMILES: O=C([O-])[C@@H](O)C(=O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t3-/m0/s1
Topological polar surface area: 150.0
XLogP: -2.2
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 (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-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] (16Z,19Z,22Z,25Z,28Z)-tetratriaconta-16,19,22,25,28-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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][=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/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4-7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.8
The molecule is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.
IUPAC name: 2,3,4,5-tetrahydropyridin-1-ium
SMILES: C1=[NH+]CCCC1
SELFIES: [C][=NH1+1][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1
Topological polar surface area: 14.0
XLogP: 0.1