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CHEBI:219633 - Crocagin B

ChEBI IDCHEBI:219633
ChEBI NameCrocagin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H31N5O7
Net Charge0
Average Mass549.584
Monoisotopic Mass549.22235
SMILESCC[C@H](C)[C@H](NC)C(=O)NC1=C(c2ccc(O)cc2)N2c3ccccc3[C@H]3[C@H](OC(N)=O)[C@@H](C(=O)O)N(C1=O)[C@H]32
InChIInChI=1S/C28H31N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-19,22-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38)/t13-,18-,19-,22-,23-,25+/m0/s1
InChIKeyVJSALQKIBNEDBI-HMXBKABSSA-N
Species of MetaboliteComponentSourceComments
Chondromyces (ncbitaxon:50) - PubMed (28544148)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Crocagin B (CHEBI:219633) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(8R,9S,10S,15R)-9-carbamoyloxy-14-(4-hydroxyphenyl)-13-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]-12-oxo-1,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,13-tetraene-10-carboxylic acid
Manual XrefsDatabases
78443348ChemSpider