Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003320

Phytochemical name: Biotin

Synonymous chemical names:
biotin

External chemical identifiers:
CID:CID_171548, ChEMBL:CHEMBL857, ChEBI:CHEBI:15956, ZINC:ZINC000035024346, FDASRS:6SO6U10H04, SureChEMBL:SCHEMBL8763, MolPort-002-507-373

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Chemical structure information

SMILES:
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI:
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

InChIKey:
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

DeepSMILES:
OC=O)CCCC[C@@H]SC[C@H][C@@H]5NC=O)N5

Functional groups:
CC(=O)O, CSC, O=C1NCCN1

Link to spectral information:
MSBNK-Keio_Univ-KO008884, MSBNK-Keio_Univ-KO008885, MSBNK-LCSB-LU132801, MSBNK-LCSB-LU132802, MSBNK-LCSB-LU132803, MSBNK-LCSB-LU132804, MSBNK-LCSB-LU132805, MSBNK-LCSB-LU132806, MSBNK-Fiocruz-FIO00017, MSBNK-LCSB-LU132852, MSBNK-LCSB-LU132853, MSBNK-LCSB-LU132854, MSBNK-LCSB-LU132855, MSBNK-LCSB-LU132856, MSBNK-MetaboLights-ML002701, MSBNK-MetaboLights-ML002751, MSBNK-Osaka_Univ-OUF00130, MSBNK-Keio_Univ-KO008883, MSBNK-LCSB-LU132851, MSBNK-Keio_Univ-KO008882, MSBNK-BGC_Munich-RP021903, MSBNK-Keio_Univ-KO000354, MSBNK-ACES_SU-AS000286, MSBNK-Keio_Univ-KO000355, MSBNK-Antwerp_Univ-METOX_P100102_F638, MSBNK-BGC_Munich-RP021901, MSBNK-BGC_Munich-RP021902, MSBNK-BGC_Munich-RP021911, MSBNK-BGC_Munich-RP021912, MSBNK-BGC_Munich-RP021913, MSBNK-ACES_SU-AS001235, MSBNK-Fiocruz-FIO00018, MSBNK-Fiocruz-FIO00019, MSBNK-Fiocruz-FIO00020, MSBNK-Fiocruz-FIO00021, MSBNK-Fiocruz-FIO00022, MSBNK-Keio_Univ-KO000351, MSBNK-Keio_Univ-KO000352, MSBNK-Keio_Univ-KO000353, MSBNK-Fiocruz-FIO00016

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC2CSCC2N1

Scaffold Graph/Node level:
OC1NC2CSCC2N1

Scaffold Graph level:
CC1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Biotin and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: 0.021

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Chemical structure download