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CHEBI:198691 - Granadaene

ChEBI IDCHEBI:198691
ChEBI NameGranadaene
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H52N2O8
Net Charge0
Average Mass676.851
Monoisotopic Mass676.37237
SMILESCC(C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NC(CCCN)C(=O)O)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+
InChIKeyPPFISAQUKQQDHW-TYXFIOLASA-N
Species of MetaboliteComponentSourceComments
Streptococcus agalactiae (ncbitaxon:1311) - PubMed (16957264)
ChEBI Ontology
Outgoing Relation(s)
Granadaene (CHEBI:198691) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
5-amino-2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-27-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoyl]amino]pentanoic acid
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