Summary

IMPPAT Phytochemical identifier: IMPHY011200

Phytochemical name: Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2S,3R)-

Synonymous chemical names:
trachelanthic acid

External chemical identifiers:
CID:12444451, FDASRS:P3U4CV6BYC

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Chemical structure information

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

InChI:
InChI=1S/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/t5-,7+/m1/s1

InChIKey:
KXEISHUBUXWXGY-VDTYLAMSSA-N

DeepSMILES:
CC[C@@]C=O)O))[C@H]O)C))O))C

Functional groups:
CC(=O)O, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 1.273

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Chemical structure download