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

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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 [D-Asp3,ADMAdda5]MC-(H4)YR
ChEBI ID CHEBI:220935
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C52H74N10O14
Net Charge 0
Average Mass 1063.220
Monoisotopic Mass 1062.53860
InChI InChI=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
InChIKey XDSNSVDTHKUCHQ-PJNYSIOBSA-N
SMILES O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=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(=O)C)CC2=CC=CC=C2)C)/C)=O)C[C@H]3C=C[C@H](O)CC3)C
Metabolite of Species Details
Nostocspecies UK18 (NCBI:txid630754) 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 [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