Summary

IMPPAT Phytochemical identifier: IMPHY002352

Phytochemical name: Jalaric ester I

Synonymous chemical names:
jalaric ester i

External chemical identifiers:
CID:101277336, ZINC:ZINC000238755285

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Chemical structure information

SMILES:
OCCCCCC/C=CCCCCCCCC(=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

InChI:
InChI=1S/C31H48O7/c1-30(22-34)25-20-31(23(21-33)16-17-26(30)31)27(19-24(25)29(36)37)38-28(35)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-32/h2,4,19,21,23,25-27,32,34H,3,5-18,20,22H2,1H3,(H,36,37)/b4-2-/t23-,25+,26+,27+,30-,31-/m1/s1

InChIKey:
CMGOQCBUXYBSQI-WOMQNFLFSA-N

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

Functional groups:
C/C=CC, 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-Likeness score: 1.846

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Chemical structure download