Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003558

Phytochemical name: Morphine

Synonymous chemical names:
morphine, morphine,ban

External chemical identifiers:
CID:CID_5288826, ChEMBL:CHEMBL70, ChEBI:CHEBI:17303, ZINC:ZINC000003812983, FDASRS:76I7G6D29C, SureChEMBL:SCHEMBL2997

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Chemical structure information

SMILES:
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O

InChI:
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

InChIKey:
BQJCRHHNABKAKU-KBQPJGBKSA-N

DeepSMILES:
O[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6O

Functional groups:
CO, CC=CC, cOC, CN(C)C, cO

Link to spectral information:
MSBNK-Eawag-EA274414, MSBNK-Eawag-EA274408, MSBNK-Eawag-EA274409, MSBNK-Eawag-EA274410, MSBNK-Eawag-EA274411, MSBNK-Eawag-EA274412, MSBNK-Eawag-EA274413, MSBNK-Fac_Eng_Univ_Tokyo-JP003089, MSBNK-Waters-WA001094, MSBNK-JEOL_Ltd-JEL00043, MSBNK-Washington_State_Univ-BML82455, MSBNK-Washington_State_Univ-BML82457, MSBNK-Waters-WA001090, MSBNK-Waters-WA001091, MSBNK-Waters-WA001093, MSBNK-Eawag-EA274407, MSBNK-Fac_Eng_Univ_Tokyo-JP003177, MSBNK-Eawag-EA274406, MSBNK-Waters-WA001092, MSBNK-Eawag-EA274404, MSBNK-Eawag-EA274405, MSBNK-Athens_Univ-AU158001, MSBNK-Athens_Univ-AU158002, MSBNK-Athens_Univ-AU158003, MSBNK-Athens_Univ-AU158004, MSBNK-Athens_Univ-AU158005, MSBNK-Athens_Univ-AU158007, MSBNK-Athens_Univ-AU158008, MSBNK-Athens_Univ-AU158009, MSBNK-Athens_Univ-AU158010, MSBNK-Athens_Univ-AU158011, MSBNK-Athens_Univ-AU158030, MSBNK-Athens_Univ-AU158031, MSBNK-Athens_Univ-AU158032, MSBNK-Eawag-EA274401, MSBNK-Eawag-EA274402, MSBNK-Eawag-EA274403

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5

Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25

Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.589

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Chemical structure download