Summary

IMPPAT Phytochemical identifier: IMPHY000739

Phytochemical name: Sodium pangamate

Synonymous chemical names:
pangamic acid

External chemical identifiers:
CID:45934202, FDASRS:7M7487Z3L6

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Chemical structure information

SMILES:
O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Na+]

InChI:
InChI=1S/C10H19NO8.Na/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5-,7-,8+,9-;/m1./s1

InChIKey:
MKVDFFROCUECAJ-CKDSBIORSA-M

DeepSMILES:
O[C@@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))COC=O)CNC)C.[Na+]

Functional groups:
CC(=O)[O-], CN(C)C, CO, COC(C)=O, [Na+]

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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 Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Aminosugars and aminoglycosides

NP Classifier Class: Aminosugars

NP-Likeness score: 0.5

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Chemical structure download