Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004580

Phytochemical name: Humilixanthin

Synonymous chemical names:
Humilixanthin, humilixanthin

External chemical identifiers:
CID:CID_135438590

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Chemical structure information

SMILES:
OCCC[C@@H](C(=O)O)/N=C/C=C/1\C[C@@H](NC(=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/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4+/t9-,11+/m0/s1

InChIKey:
RVPIQBBRHBAQKG-DXVWAYBISA-N

DeepSMILES:
OCCC[C@@H]C=O)O))/N=C/C=C\C[C@@H]NC=C\6)C=O)O))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CNCC1

Scaffold Graph/Node level:
CC1CCNCC1

Scaffold Graph level:
CC1CCCCC1

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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-Likeness score: 1.989

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Chemical structure download