25621 <common-name>Nisin A</common-name> <description nil="true"/> <cas>1414-45-5</cas> <pubchem-id>16130280</pubchem-id> <chemical-formula>C143H230N42O37S7</chemical-formula> <weight>3354.1</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T21:45:19Z</created-at> <updated-at type="dateTime">2026-08-28T03:58:31Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H]\C(C)=C(\N=C(O)C(N)C(C)CC)C(O)=NC1CSCC(N=C(O)C(CC(C)C)N=C(O)C(=C)N=C(O)C(N=C1O)C(C)CC)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C2CCCN2C1=O)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C(CCSC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C1O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC2N=C(O)C(N=C(O)C(C)N=C1O)C(C)SCC(N=C(O)C(CC1=CN=CN1)N=C2O)C(O)=NC(CO)C(O)=NC(C(C)CC)C(O)=NC(CC1=CN=CN1)C(O)=NC(C(C)C)C(O)=NC(=C)C(O)=NC(CCCCN)C(O)=O</moldb-smiles> <moldb-formula>C143H230N42O37S7</moldb-formula> <moldb-inchi>InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-</moldb-inchi> <moldb-inchikey>NVNLLIYOARQCIX-GSJOZIGCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">3354.09</moldb-average-mass> <moldb-mono-mass type="decimal">3351.545204732</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-6.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>17286476</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM024516</chemdb-id> <dsstox-id>DTXSID20893678</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00013887</susdat-id> <iupac>6-amino-2-[2-[[2-[[2-[[2-[[2-[[7-[[6-amino-2-[[2-[[4-amino-2-[[21-[[6-amino-2-[[3-[[15-[[(Z)-2-[(2-amino-3-methylpentanoyl)amino]but-2-enoyl]amino]-12-butan-2-yl-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid</iupac> <moldb-polar-surface-area>1326.240000000001</moldb-polar-surface-area> <moldb-refractivity>874.7302000000024</moldb-refractivity> <moldb-polarizability>349.9168348517861</moldb-polarizability> <moldb-rotatable-bond-count>67</moldb-rotatable-bond-count> <moldb-acceptor-count>76</moldb-acceptor-count> <moldb-donor-count>42</moldb-donor-count> <moldb-pka-strongest-acidic>2.5067140523986273</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>1.26</moldb-alogps-logp> <moldb-alogps-logs>-4.38</moldb-alogps-logs> <moldb-alogps-solubility>1.40e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer" nil="true"/> <sync-id nil="true"/> </compound>