Showing metabocard for Lacticin 481 (MMDBc0015469)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 06:17:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:39:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0015469 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lacticin 481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6⁵,²⁶]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6⁵,²⁶]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid is a moderately acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fecfd3152f8>
Mrv1652305152108182D
203211 0 0 0 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007fecfd3152f8>
Mrv1652305152108182D
203211 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
MMDBc0015469
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+
> <INCHI_KEY>
VIEVUPYQRUJFFA-YDERHARQSA-N
> <FORMULA>
C127H182N36O35S4
> <MOLECULAR_WEIGHT>
2901.31
> <EXACT_MASS>
2899.2451164
> <JCHEM_ACCEPTOR_COUNT>
68
> <JCHEM_ATOM_COUNT>
384
> <JCHEM_AVERAGE_POLARIZABILITY>
296.4616102663086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
41
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({[(8Z)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
9.189982083333328
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6
> <JCHEM_PKA>
2.8297427013162073
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4558179490433196
> <JCHEM_POLAR_SURFACE_AREA>
1219.8300000000008
> <JCHEM_REFRACTIVITY>
773.052000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({[(8Z)-11,17-dibenzyl-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis(C-hydroxycarbonimidoylmethyl)-50-(3H-imidazol-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-14-isopropyl-41-methyl-32-[2-(methylsulfanyl)ethyl]-45-(sec-butyl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fecfd3152f8>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 -3.338 10.703 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.584 9.557 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.012 5.377 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.463 14.802 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.672 12.255 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.217 -8.704 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.194 -6.719 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.729 7.832 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.100 8.190 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.139 -0.575 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.694 -10.045 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.894 9.946 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.306 7.874 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.606 4.242 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.092 -4.689 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.686 -9.413 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 19.116 -2.938 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.675 -5.182 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.432 -10.761 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.480 -8.094 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.369 -3.277 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.212 -4.809 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.209 33.264 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.679 33.723 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.033 -2.058 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.379 -4.350 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.971 -10.789 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.020 -8.122 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.121 -2.374 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.871 31.761 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.806 -5.438 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.058 -6.210 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.816 -7.659 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.476 -7.668 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.812 -9.238 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.655 -5.076 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.017 35.225 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.289 -7.018 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.121 -2.380 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.369 -9.432 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.069 -0.647 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 19.200 -1.874 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.682 4.711 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.236 -5.892 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.911 -1.858 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.768 -3.740 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.787 0.561 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.924 5.319 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.858 27.254 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.580 24.834 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.241 18.365 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.169 19.741 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.568 12.488 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.774 4.866 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.483 6.167 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.844 0.565 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.726 0.435 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 9.850 -2.108 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.016 2.314 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.330 7.739 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.332 13.757 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.446 -6.951 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.555 8.996 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.017 6.520 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.446 0.105 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 16.452 -2.812 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.766 -9.469 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.308 -2.381 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 19.418 -0.145 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.388 5.432 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.716 -3.004 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.401 31.303 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 13.204 2.198 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.558 -4.536 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 4.723 -4.696 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 15.472 -5.668 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.273 -3.408 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 14.248 -1.310 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.597 -7.530 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 1.921 -0.915 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.415 -1.906 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 3.897 5.268 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 9.513 -3.769 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 3.122 -0.324 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.037 20.785 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.124 11.566 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 1.378 3.331 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.987 5.670 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 8.944 1.860 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 14.017 1.477 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 10.801 -3.511 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.098 -8.637 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 11.035 -7.944 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 1.526 -3.799 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.388 26.795 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.243 23.331 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 2.578 16.862 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 17.212 -10.929 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 1.803 14.233 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 12.730 -5.795 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.996 9.527 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 10.499 4.677 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 6.917 1.636 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.064 29.800 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.433 20.326 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 11.686 2.254 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 5.762 -5.971 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 13.930 -5.195 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 3.463 -3.318 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 14.568 0.238 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 2.596 -2.409 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 17.450 -3.493 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 7.962 -3.836 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 1.554 0.461 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 10.204 -7.672 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 3.933 3.464 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 1.040 1.781 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 15.721 0.835 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 6.864 7.906 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 8.361 3.345 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 9.598 -4.891 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.525 -4.184 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.931 12.841 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 2.490 8.711 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 12.148 4.303 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 7.317 3.252 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 6.609 13.215 0.000 0.00 0.00 C+0 HETATM 128 N UNK 0 -8.487 35.684 0.000 0.00 0.00 N+0 HETATM 129 N UNK 0 -2.269 32.346 0.000 0.00 0.00 N+0 HETATM 130 N UNK 0 -1.651 -8.483 0.000 0.00 0.00 N+0 HETATM 131 N UNK 0 9.770 -9.165 0.000 0.00 0.00 N+0 HETATM 132 N UNK 0 2.887 -4.249 0.000 0.00 0.00 N+0 HETATM 133 N UNK 0 20.538 2.081 0.000 0.00 0.00 N+0 HETATM 134 N UNK 0 9.506 6.745 0.000 0.00 0.00 N+0 HETATM 135 N UNK 0 -0.053 -4.860 0.000 0.00 0.00 N+0 HETATM 136 N UNK 0 -2.050 25.293 0.000 0.00 0.00 N+0 HETATM 137 N UNK 0 -4.196 28.756 0.000 0.00 0.00 N+0 HETATM 138 N UNK 0 0.771 18.824 0.000 0.00 0.00 N+0 HETATM 139 N UNK 0 18.324 0.938 0.000 0.00 0.00 N+0 HETATM 140 N UNK 0 7.021 6.927 0.000 0.00 0.00 N+0 HETATM 141 N UNK 0 -1.375 22.288 0.000 0.00 0.00 N+0 HETATM 142 N UNK 0 14.892 1.971 0.000 0.00 0.00 N+0 HETATM 143 N UNK 0 4.249 -2.991 0.000 0.00 0.00 N+0 HETATM 144 N UNK 0 16.912 -4.986 0.000 0.00 0.00 N+0 HETATM 145 N UNK 0 6.733 -2.923 0.000 0.00 0.00 N+0 HETATM 146 N UNK 0 7.084 -6.928 0.000 0.00 0.00 N+0 HETATM 147 N UNK 0 2.456 0.766 0.000 0.00 0.00 N+0 HETATM 148 N UNK 0 16.827 -0.402 0.000 0.00 0.00 N+0 HETATM 149 N UNK 0 3.790 -1.783 0.000 0.00 0.00 N+0 HETATM 150 N UNK 0 10.906 -4.745 0.000 0.00 0.00 N+0 HETATM 151 N UNK 0 14.332 -2.846 0.000 0.00 0.00 N+0 HETATM 152 N UNK 0 3.018 6.983 0.000 0.00 0.00 N+0 HETATM 153 N UNK 0 6.653 9.811 0.000 0.00 0.00 N+0 HETATM 154 N UNK 0 10.245 2.607 0.000 0.00 0.00 N+0 HETATM 155 N UNK 0 2.271 2.047 0.000 0.00 0.00 N+0 HETATM 156 N UNK 0 7.245 4.672 0.000 0.00 0.00 N+0 HETATM 157 N UNK 0 12.356 -4.254 0.000 0.00 0.00 N+0 HETATM 158 N UNK 0 13.527 3.292 0.000 0.00 0.00 N+0 HETATM 159 N UNK 0 1.446 15.819 0.000 0.00 0.00 N+0 HETATM 160 N UNK 0 11.511 -7.157 0.000 0.00 0.00 N+0 HETATM 161 N UNK 0 1.160 11.190 0.000 0.00 0.00 N+0 HETATM 162 N UNK 0 8.805 4.412 0.000 0.00 0.00 N+0 HETATM 163 N UNK 0 5.251 2.243 0.000 0.00 0.00 N+0 HETATM 164 O UNK 0 -3.640 20.200 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 9.298 13.976 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 -1.083 -10.045 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 12.650 -8.937 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 0.692 -5.474 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 -1.256 27.839 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 1.228 22.872 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 4.049 16.404 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 18.679 -11.710 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 16.461 -12.414 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 -1.593 29.341 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 1.565 21.370 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 11.364 0.795 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 4.193 -7.012 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 13.322 -6.796 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 2.942 -5.146 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 15.866 -0.426 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.932 -2.697 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 19.355 -3.849 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 8.738 -5.352 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 -0.154 0.873 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 10.715 -9.554 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 2.370 3.863 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 -0.480 2.615 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 16.687 2.377 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 8.655 8.736 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 9.413 2.615 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 7.928 -4.802 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 12.192 -3.242 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 -0.455 13.685 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 3.368 10.100 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 13.442 5.646 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 5.607 3.588 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 5.404 14.340 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 7.089 14.813 0.000 0.00 0.00 O+0 HETATM 199 S UNK 0 5.376 -8.769 0.000 0.00 0.00 S+0 HETATM 200 S UNK 0 2.923 5.938 0.000 0.00 0.00 S+0 HETATM 201 S UNK 0 11.250 -0.103 0.000 0.00 0.00 S+0 HETATM 202 S UNK 0 8.530 -1.114 0.000 0.00 0.00 S+0 HETATM 203 H UNK 0 14.967 3.521 0.000 0.00 0.00 H+0 CONECT 1 12 CONECT 2 13 CONECT 3 14 CONECT 4 61 CONECT 5 61 CONECT 6 62 CONECT 7 62 CONECT 8 63 CONECT 9 64 CONECT 10 65 CONECT 11 199 CONECT 12 1 63 CONECT 13 2 64 CONECT 14 3 73 203 CONECT 15 17 18 CONECT 16 19 20 CONECT 17 15 25 CONECT 18 15 26 CONECT 19 16 27 CONECT 20 16 28 CONECT 21 22 29 CONECT 22 21 31 CONECT 23 24 30 CONECT 24 23 37 CONECT 25 17 66 CONECT 26 18 66 CONECT 27 19 67 CONECT 28 20 67 CONECT 29 21 71 CONECT 30 23 72 CONECT 31 22 74 CONECT 32 34 75 CONECT 33 35 76 CONECT 34 32 92 CONECT 35 33 98 CONECT 36 38 77 CONECT 37 24 128 CONECT 38 36 199 CONECT 39 66 78 CONECT 40 67 79 CONECT 41 68 80 CONECT 42 69 81 CONECT 43 70 82 CONECT 44 83 93 CONECT 45 84 94 CONECT 46 68 135 CONECT 47 69 133 CONECT 48 70 134 CONECT 49 95 137 CONECT 50 96 136 CONECT 51 97 138 CONECT 52 85 164 CONECT 53 86 165 CONECT 54 87 200 CONECT 55 88 200 CONECT 56 89 201 CONECT 57 90 201 CONECT 58 91 202 CONECT 59 133 139 CONECT 60 134 140 CONECT 61 4 5 99 CONECT 62 6 7 100 CONECT 63 8 12 101 CONECT 64 9 13 102 CONECT 65 10 103 202 CONECT 66 25 26 39 CONECT 67 27 28 40 CONECT 68 41 46 71 CONECT 69 42 47 139 CONECT 70 43 48 140 CONECT 71 29 68 74 CONECT 72 30 104 129 CONECT 73 14 106 142 CONECT 74 31 71 135 CONECT 75 32 107 143 CONECT 76 33 108 144 CONECT 77 36 109 145 CONECT 78 39 110 151 CONECT 79 40 115 146 CONECT 80 41 111 147 CONECT 81 42 112 148 CONECT 82 43 116 152 CONECT 83 44 113 150 CONECT 84 45 114 149 CONECT 85 52 105 141 CONECT 86 53 127 153 CONECT 87 54 117 155 CONECT 88 55 119 156 CONECT 89 56 120 154 CONECT 90 57 118 158 CONECT 91 58 121 157 CONECT 92 34 130 166 CONECT 93 44 131 167 CONECT 94 45 132 168 CONECT 95 49 136 169 CONECT 96 50 141 170 CONECT 97 51 159 171 CONECT 98 35 172 173 CONECT 99 61 123 159 CONECT 100 62 122 160 CONECT 101 63 124 161 CONECT 102 64 125 162 CONECT 103 65 126 163 CONECT 104 72 137 174 CONECT 105 85 138 175 CONECT 106 73 154 176 CONECT 107 75 146 177 CONECT 108 76 157 178 CONECT 109 77 149 179 CONECT 110 78 142 180 CONECT 111 80 143 181 CONECT 112 81 144 182 CONECT 113 83 145 183 CONECT 114 84 155 184 CONECT 115 79 160 185 CONECT 116 82 163 186 CONECT 117 87 147 187 CONECT 118 90 148 188 CONECT 119 88 153 189 CONECT 120 89 156 190 CONECT 121 91 150 191 CONECT 122 100 151 192 CONECT 123 99 161 193 CONECT 124 101 152 194 CONECT 125 102 158 195 CONECT 126 103 162 196 CONECT 127 86 197 198 CONECT 128 37 CONECT 129 72 CONECT 130 92 CONECT 131 93 CONECT 132 94 CONECT 133 47 59 CONECT 134 48 60 CONECT 135 46 74 CONECT 136 50 95 CONECT 137 49 104 CONECT 138 51 105 CONECT 139 59 69 CONECT 140 60 70 CONECT 141 85 96 CONECT 142 73 110 CONECT 143 75 111 CONECT 144 76 112 CONECT 145 77 113 CONECT 146 79 107 CONECT 147 80 117 CONECT 148 81 118 CONECT 149 84 109 CONECT 150 83 121 CONECT 151 78 122 CONECT 152 82 124 CONECT 153 86 119 CONECT 154 89 106 CONECT 155 87 114 CONECT 156 88 120 CONECT 157 91 108 CONECT 158 90 125 CONECT 159 97 99 CONECT 160 100 115 CONECT 161 101 123 CONECT 162 102 126 CONECT 163 103 116 CONECT 164 52 CONECT 165 53 CONECT 166 92 CONECT 167 93 CONECT 168 94 CONECT 169 95 CONECT 170 96 CONECT 171 97 CONECT 172 98 CONECT 173 98 CONECT 174 104 CONECT 175 105 CONECT 176 106 CONECT 177 107 CONECT 178 108 CONECT 179 109 CONECT 180 110 CONECT 181 111 CONECT 182 112 CONECT 183 113 CONECT 184 114 CONECT 185 115 CONECT 186 116 CONECT 187 117 CONECT 188 118 CONECT 189 119 CONECT 190 120 CONECT 191 121 CONECT 192 122 CONECT 193 123 CONECT 194 124 CONECT 195 125 CONECT 196 126 CONECT 197 127 CONECT 198 127 CONECT 199 11 38 CONECT 200 54 55 CONECT 201 56 57 CONECT 202 58 65 CONECT 203 14 MASTER 0 0 0 0 0 0 0 0 203 0 422 0 END SMILES for #<Metabolite:0x00007fecfd3152f8>[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C INCHI for #<Metabolite:0x00007fecfd3152f8>InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+ 3D Structure for #<Metabolite:0x00007fecfd3152f8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C127H182N36O35S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2901.31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2899.2451164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({[(8Z)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({[(8Z)-11,17-dibenzyl-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis(C-hydroxycarbonimidoylmethyl)-50-(3H-imidazol-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-14-isopropyl-41-methyl-32-[2-(methylsulfanyl)ethyl]-45-(sec-butyl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VIEVUPYQRUJFFA-YDERHARQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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