Molecule

pantothenate

AlkaPlorer ID: AK001571

Synonym: '', 'PANTOTHENOIC ACID', 'pantothenic acid', '(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)', '(+)-Pantothenic acid', '(R)-Pantothenate', 'D-(+)-pantothenic acid', '(R)-pantothenate', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate', 'vitamin B5', '(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine', 'chick antidermatitis factor', 'N-(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl-beta-alanine', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine', 'pantothenate', 'D-pantothenic acid', 'D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine', 'Pantothenic acid', '(R)-pantothenic acid'

IUPAC Name: 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

Structure

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

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-/m1/s1

InChIKey: GHOKWGTUZJEAQD-SSDOTTSWSA-N

Reference

PubChem CID: 5748353

CAS: 79-83-4

NPASS: NPC190434

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Cocos nucifera	Cocos	Arecaceae	Arecales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 219.237

TPSA？: 110.35

MolLogP？: -0.2030000000000001

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004883	CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(=O)O>>CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O	enzymemap_78174
AKRT004884	CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O>>CC(C)(COP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)O	enzymemap_44483
AKRT009540	CCCOC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO>>CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O	enzymemap_51404
AKRT009705	CCOC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO>>CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O	enzymemap_51402
AKRT011029	COC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO>>CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O	enzymemap_51400