Summary

IMPPAT Phytochemical identifier: IMPHY001317

Phytochemical name: Calcium pantothenate

Synonymous chemical names:
calcium pantothenate

External chemical identifiers:
CID:443753, ChEMBL:CHEMBL1901349, ChEBI:31345, FDASRS:568ET80C3D, SureChEMBL:SCHEMBL34427, MolPort-035-758-525

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Chemical structure information

SMILES:
OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2]

InChI:
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1

InChIKey:
FAPWYRCQGJNNSJ-UBKPKTQASA-L

DeepSMILES:
OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.[Ca+2]

Functional groups:
CC(=O)[O-], CNC(C)=O, CO, [Ca+2]

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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-Likeness score: 0.144

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Chemical structure download