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CHEBI:221228 - [D-Ser1,D-Asp3]MC-HtyR

ChEBI IDCHEBI:221228
ChEBI Name[D-Ser1,D-Asp3]MC-HtyR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72N10O14
Net Charge0
Average Mass1061.204
Monoisotopic Mass1060.52295
SMILESC=C1C(=O)N[C@H](CO)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C52H72N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)59-39(50(72)73)22-23-44(66)62(5)32(4)46(68)61-41(28-63)49(71)58-38(21-17-33-15-18-35(64)19-16-33)48(70)60-40(51(74)75)27-43(65)56-37(47(69)57-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-31,36-42,63-64H,4,10,13,17,21-24,26-28H2,1-3,5-6H3,(H,56,65)(H,57,69)(H,58,71)(H,59,67)(H,60,70)(H,61,68)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,36-,37-,38-,39+,40+,41+,42-/m0/s1
InChIKeyPCWWISFRULMTMQ-FEHBKQEESA-N
Species of MetaboliteComponentSourceComments
Dolichospermum flos-aquae NIVA-CYA 656 (ncbitaxon:1486014) - PubMed (25333659)
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-Ser1,D-Asp3]MC-HtyR (CHEBI:221228) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid