Summary

IMPPAT Phytochemical identifier: IMPHY009884

Phytochemical name: Tuberose lactone

Synonymous chemical names:
(z,z) 6,9-dodecadien-4-olide

External chemical identifiers:
CID:12980879, FDASRS:388RBW40WH, SureChEMBL:SCHEMBL8660973

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Chemical structure information

SMILES:
CC/C=CC/C=CCC1CCC(=O)O1

InChI:
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-

InChIKey:
YNHBLISDDXOUDQ-CWWKMNTPSA-N

DeepSMILES:
CC/C=CC/C=CCCCCC=O)O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 2.565

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Chemical structure download