CHEBI:213919 - [Gly1,D-Asp3,Dhb7]MC-LHar

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name [Gly1,D-Asp3,Dhb7]MC-LHar
ChEBI ID CHEBI:213919
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H72N10O12
Net Charge 0
Average Mass 981.162
Monoisotopic Mass 980.53312
InChI InChI=1S/C48H72N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8-11,14-15,17-18,23,27,29-30,33-38H,12-13,16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8-/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey HPNBXNCKNWSRPX-LVTGHLQPSA-N
SMILES O=C/1NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(N\C1=C/C)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC)CC2=CC=CC=C2)C)/C)=O)CC(C)C
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [Gly1,D-Asp3,Dhb7]MC-LHar (CHEBI:213919) is a peptide (CHEBI:16670)
IUPAC Name
(2Z,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid