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CHEBI:220935 - [D-Asp3,ADMAdda5]MC-(H4)YR

ChEBI IDCHEBI:220935
ChEBI Name[D-Asp3,ADMAdda5]MC-(H4)YR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74N10O14
Net Charge0
Average Mass1063.220
Monoisotopic Mass1062.53860
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@H]2C=C[C@H](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)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C52H74N10O14/c1-28(24-29(2)42(76-33(6)63)26-34-12-9-8-10-13-34)15-20-37-30(3)45(67)59-39(50(72)73)21-22-44(66)62(7)32(5)47(69)56-31(4)46(68)60-40(25-35-16-18-36(64)19-17-35)49(71)61-41(51(74)75)27-43(65)57-38(48(70)58-37)14-11-23-55-52(53)54/h8-10,12-13,15-16,18,20,24,29-31,35-42,64H,5,11,14,17,19,21-23,25-27H2,1-4,6-7H3,(H,56,69)(H,57,65)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38-,39+,40-,41+,42-/m0/s1
InChIKeyXDSNSVDTHKUCHQ-PJNYSIOBSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies UK18 (ncbitaxon:630754) - PubMed (19445594)
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]MC-(H4)YR (CHEBI:220935) 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]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-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