Showing metabocard for Paenialvin A (MMDBc0021753)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-05-15 11:54:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-31 06:47:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0021753 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Paenialvin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Paenialvin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Paenialvin A is a very strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fdb70e22810>Mrv1652305152113542D 152152 0 0 1 0 999 V2000 2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7730 -6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 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0 0 0 0 48 6 1 0 0 0 0 48 7 1 0 0 0 0 48 39 1 0 0 0 0 49 8 1 0 0 0 0 49 9 1 0 0 0 0 49 40 1 0 0 0 0 50 10 1 0 0 0 0 50 11 1 0 0 0 0 50 41 1 0 0 0 0 51 12 1 0 0 0 0 51 13 1 0 0 0 0 51 42 1 0 0 0 0 52 14 1 0 0 0 0 52 15 1 0 0 0 0 52 43 1 0 0 0 0 53 16 1 0 0 0 0 53 17 1 0 0 0 0 54 18 1 0 0 0 0 54 21 1 0 0 0 0 55 19 1 6 0 0 0 56 20 1 0 0 0 0 57 29 1 0 0 0 0 58 30 1 0 0 0 0 59 32 1 0 0 0 0 60 31 1 0 0 0 0 61 37 1 0 0 0 0 62 38 1 0 0 0 0 63 39 1 0 0 0 0 64 40 1 0 0 0 0 65 41 1 0 0 0 0 66 42 1 0 0 0 0 67 43 1 0 0 0 0 68 44 1 6 0 0 0 69 45 1 0 0 0 0 70 53 1 0 0 0 0 71 54 1 0 0 0 0 72 56 1 0 0 0 0 73 55 1 0 0 0 0 74 57 1 0 0 0 0 75 58 1 0 0 0 0 76 59 1 0 0 0 0 77 61 1 0 0 0 0 78 62 1 0 0 0 0 79 63 1 0 0 0 0 80 64 1 0 0 0 0 81 65 1 0 0 0 0 82 66 1 0 0 0 0 83 67 1 0 0 0 0 84 68 1 0 0 0 0 85 69 1 0 0 0 0 86 70 1 0 0 0 0 87 71 1 0 0 0 0 88 72 1 0 0 0 0 89 60 1 0 0 0 0 91 33 1 0 0 0 0 92 34 1 0 0 0 0 93 35 1 0 0 0 0 94 90 2 0 0 0 0 95 90 1 0 0 0 0 96 36 1 0 0 0 0 96 90 1 0 0 0 0 97 55 1 0 0 0 0 97 77 2 0 0 0 0 98 57 1 4 0 0 0 98 84 2 0 0 0 0 99 58 1 4 0 0 0 99 86 2 0 0 0 0 59100 1 6 0 0 0 100 87 2 0 0 0 0 101 60 1 4 0 0 0 101 74 2 0 0 0 0 102 62 1 4 0 0 0 102 73 2 0 0 0 0 103 63 1 4 0 0 0 103 76 2 0 0 0 0 104 67 1 4 0 0 0 104 75 2 0 0 0 0 105 65 1 4 0 0 0 105 79 2 0 0 0 0 106 66 1 4 0 0 0 106 78 2 0 0 0 0 107 61 1 4 0 0 0 107 85 2 0 0 0 0 108 64 1 4 0 0 0 108 88 2 0 0 0 0 109 68 1 0 0 0 0 109 80 2 0 0 0 0 70110 1 6 0 0 0 110 81 2 0 0 0 0 71111 1 1 0 0 0 111 82 2 0 0 0 0 72112 1 6 0 0 0 112 83 2 0 0 0 0 113 44 1 0 0 0 0 114 45 1 0 0 0 0 115 69 1 0 0 0 0 116 73 1 0 0 0 0 117 74 1 0 0 0 0 118 75 1 0 0 0 0 119 76 1 0 0 0 0 77120 1 4 0 0 0 121 78 1 0 0 0 0 122 79 1 0 0 0 0 80123 1 4 0 0 0 81124 1 4 0 0 0 82125 1 4 0 0 0 83126 1 4 0 0 0 127 84 1 0 0 0 0 128 85 1 0 0 0 0 129 86 1 0 0 0 0 87130 1 4 0 0 0 131 88 1 0 0 0 0 132 89 2 0 0 0 0 133 56 1 0 0 0 0 133 89 1 0 0 0 0 134 54 1 0 0 0 0 55135 1 1 0 0 0 136 56 1 0 0 0 0 137 57 1 0 0 0 0 138 58 1 0 0 0 0 59139 1 6 0 0 0 140 60 1 0 0 0 0 141 61 1 0 0 0 0 142 62 1 0 0 0 0 143 63 1 0 0 0 0 144 64 1 0 0 0 0 145 65 1 0 0 0 0 146 66 1 0 0 0 0 147 67 1 0 0 0 0 68148 1 6 0 0 0 149 69 1 0 0 0 0 70150 1 6 0 0 0 71151 1 1 0 0 0 72152 1 6 0 0 0 M END > <DATABASE_ID> MMDBc0021753 > <DATABASE_NAME> MIME > <SMILES> [H]C(C)(CC)[C@]([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(O)CO)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CC(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C > <INCHI_IDENTIFIER> InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1 > <INCHI_KEY> AAYWFUPQOIAEBF-FIFUHQDSSA-N > <FORMULA> C90H166N22O21 > <MOLECULAR_WEIGHT> 1892.451 > <EXACT_MASS> 1891.259790453 > <JCHEM_ACCEPTOR_COUNT> 42 > <JCHEM_ATOM_COUNT> 299 > <JCHEM_AVERAGE_POLARIZABILITY> 209.50899765642498 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid > <ALOGPS_LOGP> 1.79 > <JCHEM_LOGP> 9.672546786044725 > <ALOGPS_LOGS> -4.72 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.1327229315817346 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.708696056666021 > <JCHEM_PKA_STRONGEST_BASIC> 11.864329226907927 > <JCHEM_POLAR_SURFACE_AREA> 748.3900000000006 > <JCHEM_REFRACTIVITY> 513.1728999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 59 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.58e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fdb70e22810>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.668 -39.270 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.669 -10.780 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.337 -10.780 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -13.090 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 -29.260 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.668 -26.950 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.003 -13.090 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.336 -13.090 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -26.950 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.668 -31.570 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -18.243 -11.256 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.667 -24.640 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -20.005 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -18.672 -0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.337 -20.020 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -21.339 -6.160 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -18.672 -6.160 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.000 -20.020 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -18.672 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -22.673 -6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.667 -20.020 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 -36.960 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.000 -32.340 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -12.003 -8.470 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.001 -26.950 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.003 -3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.003 -36.190 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.335 -38.500 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.000 -33.880 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.668 -22.330 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -20.005 -13.090 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.668 -36.190 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.334 -31.570 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.335 -20.020 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.338 -13.090 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.669 -36.960 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.669 -15.400 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.000 -24.640 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.001 -31.570 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -16.004 -15.400 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.667 -20.020 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.668 -34.650 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.334 -26.950 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -9.336 -36.190 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.335 -20.020 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 -20.005 2.310 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 -12.003 -22.330 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 -24.006 -6.160 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 5.335 -18.480 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 6.668 -20.790 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 4.001 -20.790 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 -5.335 -33.880 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 -14.670 -2.310 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 -13.337 -15.400 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 -1.334 -22.330 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 -17.338 -5.390 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 -2.667 -32.340 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 -4.001 -20.790 0.000 0.00 0.00 N+0 HETATM 104 N UNK 0 -16.004 -13.860 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 -6.668 -17.710 0.000 0.00 0.00 N+0 HETATM 106 N UNK 0 -2.667 -29.260 0.000 0.00 0.00 N+0 HETATM 107 N UNK 0 -8.002 -36.960 0.000 0.00 0.00 N+0 HETATM 108 N UNK 0 -13.337 -9.240 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 -12.003 -5.390 0.000 0.00 0.00 N+0 HETATM 110 N UNK 0 -9.336 -16.170 0.000 0.00 0.00 N+0 HETATM 111 N UNK 0 -1.334 -25.410 0.000 0.00 0.00 N+0 HETATM 112 N UNK 0 -16.004 -10.780 0.000 0.00 0.00 N+0 HETATM 113 O UNK 0 -10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -12.003 -34.650 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -10.669 -38.500 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -14.670 -5.390 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -8.002 -33.880 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -0.000 -29.260 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -4.001 -17.710 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 -8.002 -13.860 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 -0.000 -27.720 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 -18.869 -11.711 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -9.336 -34.650 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -12.003 -17.710 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 1.334 -22.330 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -20.203 -7.861 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -18.672 -9.240 0.000 0.00 0.00 O+0 HETATM 134 H UNK 0 2.667 -26.180 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.335 -30.800 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 -17.338 -8.470 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.004 -1.540 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 -16.004 -16.940 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.334 -19.250 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.798 -6.930 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.335 -35.420 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.000 -30.800 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.668 -19.250 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 -14.670 -6.930 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.668 -14.630 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.667 -26.180 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.672 -12.320 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.337 -6.160 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.669 -35.420 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 -12.003 -14.630 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 1.334 -23.870 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.234 -7.906 0.000 0.00 0.00 H+0 CONECT 1 21 CONECT 2 46 CONECT 3 46 CONECT 4 47 CONECT 5 47 CONECT 6 48 CONECT 7 48 CONECT 8 49 CONECT 9 49 CONECT 10 50 CONECT 11 50 CONECT 12 51 CONECT 13 51 CONECT 14 52 CONECT 15 52 CONECT 16 53 CONECT 17 53 CONECT 18 54 CONECT 19 55 CONECT 20 56 CONECT 21 1 54 CONECT 22 25 29 CONECT 23 26 30 CONECT 24 27 31 CONECT 25 22 33 CONECT 26 23 34 CONECT 27 24 35 CONECT 28 32 36 CONECT 29 22 57 CONECT 30 23 58 CONECT 31 24 60 CONECT 32 28 59 CONECT 33 25 91 CONECT 34 26 92 CONECT 35 27 93 CONECT 36 28 96 CONECT 37 46 61 CONECT 38 47 62 CONECT 39 48 63 CONECT 40 49 64 CONECT 41 50 65 CONECT 42 51 66 CONECT 43 52 67 CONECT 44 68 113 CONECT 45 69 114 CONECT 46 2 3 37 CONECT 47 4 5 38 CONECT 48 6 7 39 CONECT 49 8 9 40 CONECT 50 10 11 41 CONECT 51 12 13 42 CONECT 52 14 15 43 CONECT 53 16 17 70 CONECT 54 18 21 71 134 CONECT 55 19 73 97 135 CONECT 56 20 72 133 136 CONECT 57 29 74 98 137 CONECT 58 30 75 99 138 CONECT 59 32 76 100 139 CONECT 60 31 89 101 140 CONECT 61 37 77 107 141 CONECT 62 38 78 102 142 CONECT 63 39 79 103 143 CONECT 64 40 80 108 144 CONECT 65 41 81 105 145 CONECT 66 42 82 106 146 CONECT 67 43 83 104 147 CONECT 68 44 84 109 148 CONECT 69 45 85 115 149 CONECT 70 53 86 110 150 CONECT 71 54 87 111 151 CONECT 72 56 88 112 152 CONECT 73 55 102 116 CONECT 74 57 101 117 CONECT 75 58 104 118 CONECT 76 59 103 119 CONECT 77 61 97 120 CONECT 78 62 106 121 CONECT 79 63 105 122 CONECT 80 64 109 123 CONECT 81 65 110 124 CONECT 82 66 111 125 CONECT 83 67 112 126 CONECT 84 68 98 127 CONECT 85 69 107 128 CONECT 86 70 99 129 CONECT 87 71 100 130 CONECT 88 72 108 131 CONECT 89 60 132 133 CONECT 90 94 95 96 CONECT 91 33 CONECT 92 34 CONECT 93 35 CONECT 94 90 CONECT 95 90 CONECT 96 36 90 CONECT 97 55 77 CONECT 98 57 84 CONECT 99 58 86 CONECT 100 59 87 CONECT 101 60 74 CONECT 102 62 73 CONECT 103 63 76 CONECT 104 67 75 CONECT 105 65 79 CONECT 106 66 78 CONECT 107 61 85 CONECT 108 64 88 CONECT 109 68 80 CONECT 110 70 81 CONECT 111 71 82 CONECT 112 72 83 CONECT 113 44 CONECT 114 45 CONECT 115 69 CONECT 116 73 CONECT 117 74 CONECT 118 75 CONECT 119 76 CONECT 120 77 CONECT 121 78 CONECT 122 79 CONECT 123 80 CONECT 124 81 CONECT 125 82 CONECT 126 83 CONECT 127 84 CONECT 128 85 CONECT 129 86 CONECT 130 87 CONECT 131 88 CONECT 132 89 CONECT 133 56 89 CONECT 134 54 CONECT 135 55 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 67 CONECT 148 68 CONECT 149 69 CONECT 150 70 CONECT 151 71 CONECT 152 72 MASTER 0 0 0 0 0 0 0 0 152 0 304 0 END SMILES for #<Metabolite:0x00007fdb70e22810>[H]C(C)(CC)[C@]([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(O)CO)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CC(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C INCHI for #<Metabolite:0x00007fdb70e22810>InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1 3D Structure for #<Metabolite:0x00007fdb70e22810> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Formula | C90H166N22O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1892.451 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1891.259790453 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(C)(CC)[C@]([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(O)CO)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CC(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AAYWFUPQOIAEBF-FIFUHQDSSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445624 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589552 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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