EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168498 - Hv-NCC-1

ChEBI IDCHEBI:168498
ChEBI NameHv-NCC-1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H42N4O10
Net Charge0
Average Mass678.739
Monoisotopic Mass678.29009
SMILESCOC(=O)C1C(=O)c2c(nc(Cc3nc(C=O)c(C)c3CCO)c2C)C1c1nc(CC2NC(=O)C(C(O)CO)=C2C)c(C)c1CCC(=O)O
InChIInChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)
InChIKeyINOJDBSSBUQCKE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Hv-NCC-1 (CHEBI:168498) is a tetrapyrrole (CHEBI:26932)
IUPAC Name 
3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-ormyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Manual XrefsDatabases
35014711ChemSpider
HMDB0039005HMDB