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CHEBI:172785 - Pentasine

ChEBI IDCHEBI:172785
ChEBI NamePentasine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H49N6O10
Net Charge+1
Average Mass653.754
Monoisotopic Mass653.35047
SMILESN[C@@H](CCC/C=C(\CC[C@H](N)C(=O)O)c1c(CC[C@H](N)C(=O)O)cc(CC[C@H](N)C(=O)O)c[n+]1CCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C30H48N6O10/c31-20(26(37)38)6-2-1-5-18(9-12-23(34)29(43)44)25-19(10-13-24(35)30(45)46)15-17(8-11-22(33)28(41)42)16-36(25)14-4-3-7-21(32)27(39)40/h5,15-16,20-24H,1-4,6-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b18-5+/t20-,21-,22-,23-,24-/m0/s1
InChIKeyPQAACQBDHKVCSF-ZJGVIXKBSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Pentasine (CHEBI:172785) has functional parent hexacarboxylic acid (CHEBI:59359)
Pentasine (CHEBI:172785) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(E,2S,10S)-2,10-diamino-5-[1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-2-yl]undec-5-enedioic acid
Manual XrefsDatabases
4947835ChemSpider
Registry NumbersSources
CAS:108133-63-7ChemIDplus