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CHEBI:225281 - D-Asp3,(E)-Dhb 7]-MC-HtyY

ChEBI IDCHEBI:225281
ChEBI NameD-Asp3,(E)-Dhb 7]-MC-HtyY
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H69N7O14
Net Charge0
Average Mass1052.192
Monoisotopic Mass1051.49025
SMILESC/C=C1/NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C55H69N7O14/c1-7-40-51(69)56-34(5)50(68)60-42(24-18-35-14-19-38(63)20-15-35)52(70)62-45(55(74)75)30-48(66)58-44(28-37-16-21-39(64)22-17-37)53(71)59-41(33(4)49(67)61-43(54(72)73)25-26-47(65)57-40)23-13-31(2)27-32(3)46(76-6)29-36-11-9-8-10-12-36/h7-17,19-23,27,32-34,41-46,63-64H,18,24-26,28-30H2,1-6H3,(H,56,69)(H,57,65)(H,58,66)(H,59,71)(H,60,68)(H,61,67)(H,62,70)(H,72,73)(H,74,75)/b23-13+,31-27+,40-7+/t32-,33-,34-,41-,42-,43+,44-,45+,46-/m0/s1
InChIKeyWIUASVUEJTVYML-LUJHZQCBSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - DOI (10.1021/np800397u)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
D-Asp3,(E)-Dhb 7]-MC-HtyY (CHEBI:225281) is a peptide (CHEBI:16670)
IUPAC Name 
(2E,5S,8S,11R,15S,18S,19S,22R)-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
78438307ChemSpider