Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000066

Phytochemical name: Folic

Synonymous chemical names:
folacin, folic acid, folic

External chemical identifiers:
CID:CID_6037, ChEMBL:CHEMBL1622, ChEBI:CHEBI:27470, ZINC:ZINC000008577218, FDASRS:935E97BOY8, SureChEMBL:SCHEMBL3876, MolPort-044-561-726

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Chemical structure information

SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N

InChI:
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

InChIKey:
OVBPIULPVIDEAO-LBPRGKRZSA-N

DeepSMILES:
OC=O)CC[C@@H]C=O)O))NC=O)cccccc6))NCccnccn6)c=O)nc[nH]6)N

Functional groups:
CC(=O)O, cC(=O)NC, cNC, cnc, c=O, c[nH]c, cN

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS120601, MSBNK-LCSB-LU045255, MSBNK-LCSB-LU045254, MSBNK-LCSB-LU045253, MSBNK-LCSB-LU045252, MSBNK-LCSB-LU045256, MSBNK-LCSB-LU045204, MSBNK-LCSB-LU045202, MSBNK-Antwerp_Univ-METOX_P100303_EF88, MSBNK-LCSB-LU045251, MSBNK-Antwerp_Univ-METOX_P100302_F638

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nc[nH]c2ncc(CNc3ccccc3)nc12

Scaffold Graph/Node level:
OC1NCNC2NCC(CNC3CCCCC3)NC12

Scaffold Graph level:
CC1CCCC2CCC(CCC3CCCCC3)CC12

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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: Pseudoalkaloids

NP Classifier Class: pteridine alkaloids

NP-Likeness score: -0.398

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Chemical structure download