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CHEBI:220840 - [ADMAdda5,Dha7]MC-LR

ChEBI IDCHEBI:220840
ChEBI Name[ADMAdda5,Dha7]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H72N10O13
Net Charge0
Average Mass1009.172
Monoisotopic Mass1008.52803
SMILESC=C1NC(=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(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C49H72N10O13/c1-25(2)22-37-46(67)59-40(48(70)71)29(6)42(63)56-35(16-13-21-52-49(50)51)45(66)55-34(18-17-26(3)23-27(4)38(72-32(9)60)24-33-14-11-10-12-15-33)28(5)41(62)57-36(47(68)69)19-20-39(61)53-30(7)43(64)54-31(8)44(65)58-37/h10-12,14-15,17-18,23,25,27-29,31,34-38,40H,7,13,16,19-22,24H2,1-6,8-9H3,(H,53,61)(H,54,64)(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,26-23+/t27-,28-,29-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKeyOXEWVIJLTMFSCK-RJPWZEGISA-N
Species of MetaboliteComponentSourceComments
Hapalosiphon (ncbitaxon:162985) - PubMed (17908306)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[ADMAdda5,Dha7]MC-LR (CHEBI:220840) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid