Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002500

Phytochemical name: Pelargonidin

Synonymous chemical names:
pelargonidin, Pelargonidin

External chemical identifiers:
CID:CID_440832, ChEMBL:CHEMBL1197905, ChEBI:CHEBI:25863, ZINC:ZINC000000391840, SureChEMBL:SCHEMBL20592

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O

InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1

InChIKey:
XVFMGWDSJLBXDZ-UHFFFAOYSA-O

DeepSMILES:
Occcccc6))c[o+]cccO)ccc6cc%10O))))O

Functional groups:
cO, c[o+]c

Link to spectral information:
MSBNK-RIKEN-PR020072

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccccc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Hydroxyflavonoids

NP-Likeness score: 1.554

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Chemical structure download