Summary

IMPPAT Phytochemical identifier: IMPHY017663

Phytochemical name: alpha-Santalyl acetate

Synonymous chemical names:
(z)-α-santalol acetate, santalol acetate (α)

External chemical identifiers:
CID:6445771, FDASRS:X7GK783K17

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Chemical structure information

SMILES:
CC(=O)OC/C(=CCC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C

InChI:
InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1

InChIKey:
IXRPKRWXUJOOBZ-AVMVYAPKSA-N

DeepSMILES:
CC=O)OC/C=CCC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3C1C3C2

Scaffold Graph/Node level:
C1C2CC3C1C3C2

Scaffold Graph level:
C1C2CC3C1C3C2

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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: Sesquiterpenoids

NP Classifier Class: Santalane sesquiterpenoids

NP-Likeness score: 2.825

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Chemical structure download