Summary

IMPPAT Phytochemical identifier: IMPHY004560

Phytochemical name: Vulgaxanthin IIS

Synonymous chemical names:
vulgaxanthin iis

External chemical identifiers:
CID:5281218

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Chemical structure information

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

InChI:
InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1

InChIKey:
HWOAHVAPMFFSAN-PVXSWLFQSA-N

DeepSMILES:
OC=O)CC[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

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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: Aminoacids

NP-Likeness score: 0.754

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Chemical structure download