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CHEBI:220816 - [D-Asp3,ADMAdda5,Dha7]MC-LR

ChEBI IDCHEBI:220816
ChEBI Name[D-Asp3,ADMAdda5,Dha7]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H70N10O13
Net Charge0
Average Mass995.145
Monoisotopic Mass994.51238
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[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKeyPEAMJSDEWPXKFC-ZXQKFZIYSA-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)
[D-Asp3,ADMAdda5,Dha7]MC-LR (CHEBI:220816) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-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