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CHEBI:221248 - [seco-4/5]MC-HtyR

ChEBI IDCHEBI:221248
ChEBI Name[seco-4/5]MC-HtyR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H76N10O14
Net Charge0
Average Mass1077.247
Monoisotopic Mass1076.55425
SMILESC=C(C(=O)N[C@H](C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1
InChIKeyWTVAONJAVUUYCZ-CWXGWYCISA-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]MC-HtyR (CHEBI:221248) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S)-2-[[(2S)-2-[[(2R)-2-[2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]prop-2-enoylamino]propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid