Summary

IMPPAT Phytochemical identifier: IMPHY006859

Phytochemical name: (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid

Synonymous chemical names:
retronecic acid

External chemical identifiers:
CID:6440904

---

Chemical structure information

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

InChI:
InChI=1S/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1

InChIKey:
WGBRYLLSVMNVMD-KZQRQWSDSA-N

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

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Medium-chain hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids, Hydroxy fatty acids

NP-Likeness score: 1.498

---

Chemical structure download