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CHEBI:214129 - [Gly1,D-Asp3,ADMAdda5]MC-LHar

ChEBI IDCHEBI:214129
ChEBI Name[Gly1,D-Asp3,ADMAdda5]MC-LHar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H72N10O13
Net Charge0
Average Mass1009.172
Monoisotopic Mass1008.52803
SMILESC=C1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=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/C49H72N10O13/c1-27(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-12-13-21-52-49(50)51)45(66)56-34(18-17-28(3)23-29(4)39(72-32(7)60)24-33-14-10-9-11-15-33)30(5)43(64)57-36(47(68)69)19-20-42(63)59(8)31(6)44(65)53-26-41(62)55-37/h9-11,14-15,17-18,23,27,29-30,34-39H,6,12-13,16,19-22,24-26H2,1-5,7-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1
InChIKeyOGIULMWAEYWUMA-CFKDJMJKSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - DOI (10.1128/AEM.01243-08)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Gly1,D-Asp3,ADMAdda5]MC-LHar (CHEBI:214129) is a peptide (CHEBI:16670)
IUPAC Name 
(8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid