CHEBI:230820 - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

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ChEBI Name 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
ChEBI ID CHEBI:230820
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42N6O11
Net Charge 0
Average Mass 626.664
Monoisotopic Mass 626.29116
InChI InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKey YSFRJBOYSGQQJZ-UHFFFAOYSA-N
SMILES OC(=O)CN1C(CN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O)CCCCNC(=O)CCN2C(=O)C=CC2=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CHEBI:230820) has functional parent tetracarboxylic acid (CHEBI:35742)
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CHEBI:230820) is a organooxygen compound (CHEBI:36963)
IUPAC Name
2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Manual Xrefs Databases
128530465 ChemSpider
HMDB0250558 HMDB
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