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CHEBI:221235 - [seco-4/5][D-Asp3]MC-HtyR

ChEBI IDCHEBI:221235
ChEBI Name[seco-4/5][D-Asp3]MC-HtyR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74N10O14
Net Charge0
Average Mass1063.220
Monoisotopic Mass1062.53860
SMILESC=C(C(=O)N[C@H](C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)O
InChIInChI=1S/C52H74N10O14/c1-29(26-30(2)42(76-7)27-35-12-9-8-10-13-35)15-21-37(53)31(3)45(66)60-40(50(72)73)23-24-44(65)62(6)33(5)47(68)57-32(4)46(67)59-38(22-18-34-16-19-36(63)20-17-34)48(69)61-41(51(74)75)28-43(64)58-39(49(70)71)14-11-25-56-52(54)55/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28,53H2,1-4,6-7H3,(H,57,68)(H,58,64)(H,59,67)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChIKeyAFXPXSUFDIMWIH-QDFQMAEMSA-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)
[seco-4/5][D-Asp3]MC-HtyR (CHEBI:221235) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(2R)-1-[[(2S)-1-[[(1R)-1-carboxy-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid