Summary

IMPPAT Phytochemical identifier: IMPHY014679

Phytochemical name: Tyrosine-betaxanthin

Synonymous chemical names:
portulacaxanthin 2

External chemical identifiers:
CID:135922760

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Chemical structure information

SMILES:
Oc1ccc(cc1)C[C@@H](C(=O)O)/N=C/C=C1/C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5+,19-6+/t13-,15-/m0/s1

InChIKey:
MBFJCQLVRQZZOV-VOUOAXELSA-N

DeepSMILES:
Occcccc6))C[C@@H]C=O)O))/N=C/C=C/C[C@H]NC=C/6)C=O)O))))C=O)O

Functional groups:
C/N=C/C=C1C=C(C(=O)O)NCC1, CC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC=NCCc2ccccc2)CCN1

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: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids, Phenylethylamines

NP-Likeness score: 1.528

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Chemical structure download