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CHEBI:221032 - [Asp3,Dhb7]MC-LY

ChEBI IDCHEBI:221032
ChEBI Name[Asp3,Dhb7]MC-LY
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H69N7O13
Net Charge0
Average Mass988.149
Monoisotopic Mass987.49534
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](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C51H69N7O13/c1-9-36-47(64)52-32(7)46(63)57-39(23-28(2)3)48(65)58-41(51(69)70)27-44(61)54-40(25-34-16-18-35(59)19-17-34)49(66)55-37(31(6)45(62)56-38(50(67)68)21-22-43(60)53-36)20-15-29(4)24-30(5)42(71-8)26-33-13-11-10-12-14-33/h9-20,24,28,30-32,37-42,59H,21-23,25-27H2,1-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,66)(H,56,62)(H,57,63)(H,58,65)(H,67,68)(H,69,70)/b20-15+,29-24+,36-9-/t30-,31-,32+,37-,38+,39-,40-,41+,42-/m0/s1
InChIKeyOSIYJQIKKULRMP-HUJPHHKLSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (23531156)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Asp3,Dhb7]MC-LY (CHEBI:221032) is a peptide (CHEBI:16670)
IUPAC Name 
(2Z,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid