Summary

IMPPAT Phytochemical identifier: IMPHY006521

Phytochemical name: Plastochromanol 8

Synonymous chemical names:
plastochromanol 8

External chemical identifiers:
CID:6438333

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Chemical structure information

SMILES:
C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI:
InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1

InChIKey:
PTMZTTPJFDLIOR-HCCCIJMNSA-N

DeepSMILES:
C/C=CCC/C=C/CC/C=C/CC/C=C/CC[C@]C)CCccO6)cC)ccc6)O))C)))))))))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 1.162

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Chemical structure download