25408 <common-name>Systemin</common-name> <description nil="true"/> <cas>137181-56-7</cas> <pubchem-id nil="true"/> <chemical-formula>C85H144N26O28S</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">2016-05-25T21:37:17Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:52Z</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>CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C</moldb-smiles> <moldb-formula>C85H144N26O28S</moldb-formula> <moldb-inchi>InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1</moldb-inchi> <moldb-inchikey>HOWHQWFXSLOJEF-MGZLOUMQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">2010.275</moldb-average-mass> <moldb-mono-mass type="decimal">2009.036408844</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM024303</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid</iupac> </compound>