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CHEBI:226295 - D-Asp3,(E)-Dhb7]-MC-HtyHty

ChEBI IDCHEBI:226295
ChEBI NameD-Asp3,(E)-Dhb7]-MC-HtyHty
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H71N7O14
Net Charge0
Average Mass1066.219
Monoisotopic Mass1065.50590
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](CCc2ccc(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/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)/b24-13+,32-29+,41-7+/t33-,34-,35-,42-,43-,44-,45+,46+,47-/m0/s1
InChIKeyDGGUSUVUIGDKFF-YUYCDPAVSA-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)-Dhb7]-MC-HtyHty (CHEBI:226295) is a peptide (CHEBI:16670)
IUPAC Name 
(2E,5S,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis[2-(4-hydroxyphenyl)ethyl]-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
78437802ChemSpider