Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003193

Phytochemical name: Phytonadione

Synonymous chemical names:
phylloquinone (vitamin k1), vitamin k1, phylloquinone

External chemical identifiers:
CID:CID_5284607, ChEMBL:CHEMBL1550, ChEBI:CHEBI:18067, ZINC:ZINC000003831332, FDASRS:S5Z3U87QHF, SureChEMBL:SCHEMBL3882, MolPort-003-666-819

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Chemical structure information

SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C

InChI:
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

InChIKey:
MBWXNTAXLNYFJB-NKFFZRIASA-N

DeepSMILES:
C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC/C=C/CC=CC)C=O)ccC6=O))cccc6)))))))))))/C

Functional groups:
C/C=C(/C)C, CC1=C(C)C(=O)ccC1=O

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N108523_D7C8, MSBNK-Antwerp_Univ-METOX_N108529_9CB7, MSBNK-Antwerp_Univ-METOX_N108521_02B7

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 1.271

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Chemical structure download