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CHEBI:220946 - [ADMAdda5]MC-(H4)YHar

ChEBI IDCHEBI:220946
ChEBI Name[ADMAdda5]MC-(H4)YHar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N10O14
Net Charge0
Average Mass1091.274
Monoisotopic Mass1090.56990
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)[C@H](C)C(=O)N[C@@H](CCCCN=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/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1
InChIKeyOCQCDEXNHUNYCY-BPLSHEKDSA-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)
[ADMAdda5]MC-(H4)YHar (CHEBI:220946) 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-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid