Summary

IMPPAT Phytochemical identifier: IMPHY000200

Phytochemical name: Jalaric ester II

Synonymous chemical names:
jalaric ester ii

External chemical identifiers:
CID:102239795, ZINC:ZINC000238748362

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Chemical structure information

SMILES:
OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3[C@]2(C)CO)O)O

InChI:
InChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23+,24-,25-,26+,27+,30-,31-/m1/s1

InChIKey:
NYMNCBJODBXSQY-DKDRTCORSA-N

DeepSMILES:
OCCCCCC[C@H][C@@H]CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO))))))))))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 1.777

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Chemical structure download