EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221240 - [D-Asp3]MC-Hty(OMe)R

ChEBI IDCHEBI:221240
ChEBI Name[D-Asp3]MC-Hty(OMe)R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H74N10O14
Net Charge0
Average Mass1075.231
Monoisotopic Mass1074.53860
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)c(OC)c2)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/C53H74N10O14/c1-29(25-30(2)42(76-7)26-34-13-10-9-11-14-34)16-19-36-31(3)46(67)61-39(51(72)73)21-23-45(66)63(6)33(5)48(69)57-32(4)47(68)60-38(20-17-35-18-22-41(64)43(27-35)77-8)50(71)62-40(52(74)75)28-44(65)58-37(49(70)59-36)15-12-24-56-53(54)55/h9-11,13-14,16,18-19,22,25,27,30-32,36-40,42,64H,5,12,15,17,20-21,23-24,26,28H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-16+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,42-/m0/s1
InChIKeyZPYMAPRFVXDPFZ-DNLKICPHSA-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-Asp3]MC-Hty(OMe)R (CHEBI:221240) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid