ChemFOnt: Showing chemical card for Neochrome (CFc000281685)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:19 UTC

Chemfont ID

CFc000281685

Molecule Identification

Common Name

Neochrome

Definition

Neochrome is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Neochrome is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neochrome can be found in kiwi, which makes neochrome a potential biomarker for the consumption of this food product. A pre-release version (v0.5) was included with the system disks of the first STs. A proper version 1.0 arrived later, and was bundled with several versions of the ST. Although not officially public domain, this version was often treated as such, and was never actually sold. As a result of this, NEOchrome enjoyed a relatively high level of popularity within the ST community, even in the face of more advanced packages such as DEGAS Elite and Deluxe Paint .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.884

Monoisotopic Molecular Weight

600.417860283

IUPAC Name

6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

CAS Registry Number

25548-02-1

SMILES

[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20-

InChI Key

ZVKXPPXCNUMUOR-QHRNXSBDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302169)

Food

Fruit

Tropical fruit

Kiwi (FooDB: FOOD00004)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00092 g/L	ALOGPS
logP	7.82	ALOGPS
logP	6.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.91 m³·mol⁻¹	ChemAxon
Polarizability	72.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302169

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Neochrome (CFc000281685)

MOL for CFc000281685 (Neochrome)

3D MOL for CFc000281685 (Neochrome)

3D SDF for CFc000281685 (Neochrome)

3D-SDF for CFc000281685 (Neochrome)

PDB for CFc000281685 (Neochrome)

3D PDB for CFc000281685 (Neochrome)

SMILES for CFc000281685 (Neochrome)

INCHI for CFc000281685 (Neochrome)

Structure for CFc000281685 (Neochrome)

3D Structure for CFc000281685 (Neochrome)