45094 <common-name>Bambermycin</common-name> <description nil="true"/> <cas>11015-37-5</cas> <pubchem-id>11953887</pubchem-id> <chemical-formula>C69H107N4O35P</chemical-formula> <weight nil="true"/> <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">2016-06-03T11:31:23Z</created-at> <updated-at type="dateTime">2026-05-14T19:09:11Z</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>DB11377</drugbank-id> <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(CC\C(C)=C(/[H])CO[C@]([H])(COP(O)(=O)O[C@@]1([H])O[C@]([H])(C(O)=O)[C@@](C)(O)[C@]([H])(OC(O)=N)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@]3([H])O[C@]([H])(C(O)=NC4=C(O)CCC4=O)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)C(O)=O)=C(\[H])C(C)(C)CCC(=C)C\C([H])=C(/C)CCC=C(C)C</moldb-smiles> <moldb-formula>C69H107N4O35P</moldb-formula> <moldb-inchi>InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1</moldb-inchi> <moldb-inchikey>PERZMHJGZKHNGU-JGYWJTCASA-N</moldb-inchikey> <moldb-average-mass type="decimal">1583.582</moldb-average-mass> <moldb-mono-mass type="decimal">1582.645348159</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10128186</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>CHEM043989</chemdb-id> <dsstox-id>DTXSID90891348</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004600</stoff-ident-id> <susdat-id>NS00007247</susdat-id> <iupac>(2S,3S,4R,5R,6R)-4-(carbamoyloxy)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-6-({hydroxy[(2R)-2-hydroxy-3-oxo-3-{[(3E,7E,14E)-4,9,9,15,19-pentamethyl-12-methylideneicosa-3,7,14,18-tetraen-1-yl]oxy}propoxy]phosphoryl}oxy)-3-methyloxane-2-carboxylic acid</iupac> <moldb-polar-surface-area>613.3400000000003</moldb-polar-surface-area> <moldb-refractivity>384.04369999999966</moldb-refractivity> <moldb-polarizability>156.61861768829695</moldb-polarizability> <moldb-rotatable-bond-count>38</moldb-rotatable-bond-count> <moldb-acceptor-count>37</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>1.5289349419848488</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.372807971339545</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.86</moldb-alogps-logp> <moldb-alogps-logs>-4.06</moldb-alogps-logs> <moldb-alogps-solubility>1.39e-01 g/l</moldb-alogps-solubility> </compound>