Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002380

Phytochemical name: Pantothenic acid

Synonymous chemical names:
pantothenic acids, pantothenic acid, pantothenic-acid, vitamin b5

External chemical identifiers:
CID:CID_6613, ChEMBL:CHEMBL1594, ChEBI:CHEBI:46905, ZINC:ZINC000005356910, FDASRS:19F5HK2737, SureChEMBL:SCHEMBL5436, MolPort-006-110-266

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Chemical structure information

SMILES:
OCC([C@H](C(=O)NCCC(=O)O)O)(C)C

InChI:
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

InChIKey:
GHOKWGTUZJEAQD-ZETCQYMHSA-N

DeepSMILES:
OCC[C@H]C=O)NCCC=O)O))))))O))C)C

Functional groups:
CO, CNC(C)=O, CC(=O)O

Link to spectral information:
MSBNK-LCSB-LU087056, MSBNK-Osaka_Univ-OUF00414, MSBNK-RIKEN-PR010017, MSBNK-RIKEN-PR010018, MSBNK-RIKEN-PR100040, MSBNK-RIKEN-PR100041, MSBNK-RIKEN-PR100295, MSBNK-RIKEN-PR100400, MSBNK-RIKEN-PR100728, MSBNK-RIKEN-PR100858, MSBNK-RIKEN_ReSpect-PS007101, MSBNK-RIKEN_ReSpect-PS007102, MSBNK-RIKEN_ReSpect-PS007107, MSBNK-RIKEN_ReSpect-PS007108, MSBNK-RIKEN_ReSpect-PS063701, MSBNK-RIKEN_ReSpect-PS063702, MSBNK-RIKEN_ReSpect-PS063703, MSBNK-RIKEN_ReSpect-PS063707, MSBNK-RIKEN_ReSpect-PS100608, MSBNK-RIKEN_ReSpect-PS100601, MSBNK-RIKEN_ReSpect-PS100602, MSBNK-RIKEN_ReSpect-PS100603, MSBNK-RIKEN_ReSpect-PS100607, MSBNK-RIKEN_ReSpect-PS007103, MSBNK-RIKEN_ReSpect-PS063708, MSBNK-LCSB-LU087055, MSBNK-LCSB-LU087053, MSBNK-LCSB-LU087054, MSBNK-Keio_Univ-KO001605, MSBNK-Keio_Univ-KO001606, MSBNK-Keio_Univ-KO001607, MSBNK-Keio_Univ-KO001608, MSBNK-Keio_Univ-KO001609, MSBNK-Keio_Univ-KO003695, MSBNK-Keio_Univ-KO003697, MSBNK-Keio_Univ-KO003698, MSBNK-Keio_Univ-KO003699, MSBNK-Keio_Univ-KO009182, MSBNK-Keio_Univ-KO003696, MSBNK-Keio_Univ-KO009184, MSBNK-Keio_Univ-KO009183, MSBNK-LCSB-LU087051, MSBNK-LCSB-LU087006, MSBNK-LCSB-LU087005, MSBNK-LCSB-LU087004, MSBNK-LCSB-LU087052, MSBNK-LCSB-LU087002, MSBNK-LCSB-LU087001, MSBNK-Keio_Univ-KO009186, MSBNK-Keio_Univ-KO009185, MSBNK-LCSB-LU087003

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 0.5

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Chemical structure download