Summary

IMPPAT Phytochemical identifier: IMPHY000891

Phytochemical name: Miraxanthin iiis

Synonymous chemical names:
miraxanthin iiis

External chemical identifiers:
CID:441627

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCNC=CC1=CC(=NC(C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,18,20H,5,7,10H2,(H,21,22)(H,23,24)

InChIKey:
WMBBIDQRFOUIDC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCNC=CC=CC=NCC6)C=O)O))))C=O)O

Functional groups:
CC(=O)O, CNC=CC1=CC(C(=O)O)=NCC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC1=CC=NCC1)NCCc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCNCCC2CCNCC2)CC1

Scaffold Graph level:
C1CCC(CCCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP-Likeness score: 0.557

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Chemical structure download