Summary

IMPPAT Phytochemical identifier: IMPHY003850

Phytochemical name: [(1R,4aR,6R,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

Synonymous chemical names:
dihydrovaltrate

External chemical identifiers:
CID:15558731

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Chemical structure information

SMILES:
CC(CC(=O)OCC1=CO[C@@H]([C@@H]2[C@H]1C[C@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C

InChI:
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22+/m0/s1

InChIKey:
PHHROXLDZHUIGO-LJQVGOIWSA-N

DeepSMILES:
CCCC=O)OCC=CO[C@@H][C@@H][C@H]6C[C@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)C)))))))))))))C

Functional groups:
CC(=O)OC, CC(=O)O[C@@H]1CCC(C)=CO1, COC(C)=O, C[C@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3(CO3)C2CO1

Scaffold Graph/Node level:
C1CC2CCC3(CO3)C2CO1

Scaffold Graph level:
C1CCC2C(C1)CCC21CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.201

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Chemical structure download