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CHEBI:221208 - [D-Asp3]MC-M(O)R

ChEBI IDCHEBI:221208
ChEBI Name[D-Asp3]MC-M(O)R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O13S
Net Charge0
Average Mass1015.201
Monoisotopic Mass1014.48445
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](C(=O)O)CC(=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@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C47H70N10O13S/c1-26(23-27(2)37(70-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-71(8)69)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-,71?/m0/s1
InChIKeyOJRPYWXWCYXSKY-YJSIYZBQSA-N
Species of MetaboliteComponentSourceComments
Dolichospermum flos-aquae NIVA-CYA 656 (ncbitaxon:1486014) - PubMed (25333659)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3]MC-M(O)R (CHEBI:221208) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylsulinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid