Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000068

Phytochemical name: Riboflavin

Synonymous chemical names:
vitamin b2, riboflavin, riboflavine

External chemical identifiers:
CID:CID_493570, ChEMBL:CHEMBL1534, ChEBI:CHEBI:17015, ZINC:ZINC000002036848, FDASRS:TLM2976OFR, SureChEMBL:SCHEMBL7706, MolPort-003-934-329

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Chemical structure information

SMILES:
OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O

InChI:
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

InChIKey:
AUNGANRZJHBGPY-SCRDCRAPSA-N

DeepSMILES:
OC[C@H][C@H][C@H]Cnc-cncc6ccC)cc6)C)))))))c=O)[nH]c=O)n6))))))))O))O))O

Functional groups:
CO, cn(C)c, cnc, c=O, c[nH]c

Link to spectral information:
MSBNK-RIKEN-PR100399, MSBNK-RIKEN_ReSpect-PS100404, MSBNK-RIKEN_ReSpect-PS100403, MSBNK-RIKEN_ReSpect-PS100402, MSBNK-RIKEN_ReSpect-PS100401, MSBNK-RIKEN-PR100856, MSBNK-BGC_Munich-RP013113, MSBNK-BGC_Munich-RP013101, MSBNK-BGC_Munich-RP013111, MSBNK-BGC_Munich-RP013103, MSBNK-BGC_Munich-RP013102, MSBNK-Antwerp_Univ-METOX_P103704_FB57, MSBNK-Antwerp_Univ-METOX_P103704_F638, MSBNK-Antwerp_Univ-METOX_P103704_EF88, MSBNK-BGC_Munich-RP013112

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1

Scaffold Graph/Node level:
OC1NC(O)C2NC3CCCCC3NC2N1

Scaffold Graph level:
CC1CC(C)C2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pteridines and derivatives

ClassyFire Subclass: Alloxazines and isoalloxazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: pteridine alkaloids

NP-Likeness score: 0.065

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Chemical structure download