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CHEBI:220940 - [ADMAdda5]MC-(H4)YR

ChEBI IDCHEBI:220940
ChEBI Name[ADMAdda5]MC-(H4)YR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H76N10O14
Net Charge0
Average Mass1077.247
Monoisotopic Mass1076.55425
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](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/C53H76N10O14/c1-28(25-29(2)42(77-34(7)64)27-35-13-10-9-11-14-35)16-21-38-30(3)45(67)60-40(51(73)74)22-23-43(66)63(8)33(6)48(70)57-32(5)47(69)61-41(26-36-17-19-37(65)20-18-36)50(72)62-44(52(75)76)31(4)46(68)59-39(49(71)58-38)15-12-24-56-53(54)55/h9-11,13-14,16-17,19,21,25,29-32,36-42,44,65H,6,12,15,18,20,22-24,26-27H2,1-5,7-8H3,(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39-,40+,41-,42-,44+/m0/s1
InChIKeyQHOIFLBUBXSKFD-CVMCXGGVSA-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)YR (CHEBI:220940) 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-[3-(diaminomethylideneamino)propyl]-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