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CHEBI:221176 - [D-Asp3,(E)-Dhb7]MC-HtyW

ChEBI IDCHEBI:221176
ChEBI Name[D-Asp3,(E)-Dhb7]MC-HtyW
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H70N8O13
Net Charge0
Average Mass1075.230
Monoisotopic Mass1074.50623
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](Cc2cnc3ccccc23)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C57H70N8O13/c1-7-41-53(71)59-35(5)52(70)63-44(24-20-36-18-21-39(66)22-19-36)54(72)65-47(57(76)77)30-50(68)61-46(29-38-31-58-43-16-12-11-15-40(38)43)55(73)62-42(34(4)51(69)64-45(56(74)75)25-26-49(67)60-41)23-17-32(2)27-33(3)48(78-6)28-37-13-9-8-10-14-37/h7-19,21-23,27,31,33-35,42,44-48,58,66H,20,24-26,28-30H2,1-6H3,(H,59,71)(H,60,67)(H,61,68)(H,62,73)(H,63,70)(H,64,69)(H,65,72)(H,74,75)(H,76,77)/b23-17+,32-27+,41-7+/t33-,34-,35+,42-,44-,45+,46-,47+,48-/m0/s1
InChIKeyAQBLNSUXUYUERE-KDEIUMRESA-N
Species of MetaboliteComponentSourceComments
Planktothrix rubescens (ncbitaxon:59512) - PubMed (24660135)
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-HtyW (CHEBI:221176) is a peptide (CHEBI:16670)
IUPAC Name 
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-15-(1H-indol-3-ylmethyl)-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