CHEBI:222431 - MC-HilAba

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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 MC-HilAba
ChEBI ID CHEBI:222431
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000049833508
Download Molfile XML SDF
Formula C48H71N7O12
Net Charge 0
Average Mass 938.133
Monoisotopic Mass 937.51607
InChI InChI=1S/C48H71N7O12/c1-12-26(3)24-37-46(62)54-40(48(65)66)30(7)42(58)50-34(13-2)45(61)51-35(20-19-27(4)23-28(5)38(67-11)25-33-17-15-14-16-18-33)29(6)41(57)52-36(47(63)64)21-22-39(56)55(10)32(9)44(60)49-31(8)43(59)53-37/h14-20,23,26,28-31,34-38,40H,9,12-13,21-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,58)(H,51,61)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b20-19+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKey RHSLRMNOYRZULY-LKKIUZQFSA-N
SMILES O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](CC)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)C)C[C@H](CC)C)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 MC-HilAba (CHEBI:222431) is a peptide (CHEBI:16670)
IUPAC Name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid