Summary

IMPPAT Phytochemical identifier: IMPHY004558

Phytochemical name: Humilixanthin

Synonymous chemical names:
humilixanthin

External chemical identifiers:
CID:5281191

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Chemical structure information

SMILES:
OCCC[C@@H](C(=O)O)N/C=C/C1=CC(=N[C@H](C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,15,17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b4-3+/t9-,11+/m0/s1

InChIKey:
QOCJNRPNBHJDDW-NCDNIOQDSA-N

DeepSMILES:
OCCC[C@@H]C=O)O))N/C=C/C=CC=N[C@H]C6)C=O)O))))C=O)O

Functional groups:
CC(=O)O, CN/C=C/C1=CC(C(=O)O)=NCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCN=C1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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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 Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 0.897

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Chemical structure download