Summary

IMPPAT Phytochemical identifier: IMPHY002281

Phytochemical name: (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

Synonymous chemical names:
reticulataxanthin

External chemical identifiers:
CID:101306769, ZINC:ZINC000146825736

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Chemical structure information

SMILES:
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C)C)C)/C)/C)C

InChI:
InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1

InChIKey:
JNRFHJQRIUJTNO-NMHJOPEOSA-N

DeepSMILES:
O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)C))))C)))))C))))))/C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.792

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Chemical structure download